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1. EXPERIMENTAL STUDIES OF NANOPARTICLES, NANOSYSTEMS, AND NANOMATERIALS – page 7

Antonov A.S., Sdobnyakov N.Yu., Anofriev V.A., Afanasiev M.S., Semenova E.M., Makaev V.V.
Comprehensive approach to studying fractal structures on iron surfaces – page 7
Abstract: Nanoscale iron films of different thicknesses and at different spatial scales were studied using two alternative methods: atomic force microscopy and scanning tunneling microscopy. It was revealed that the surface morphology and fractal dimension depend not only on the film thickness but also on the deposition conditions and subsequent digital processing. It was concluded that the surface has a highly developed relief, which corresponds to high values of the fractal dimension. A hypothesis was put forward that the presence of iron oxides on the surface of the studied samples significantly affects their morphology, contributing to the formation of a complex and highly developed relief. These oxides lead to the formation of some structural inhomogeneities, which lead to the observation of agglomerates in a fairly wide range of fractal dimension values (from 2,49 to 2,94) on the film surface, i.e. oxides contribute to the aggregation of particles, creating a more complex surface structure. In addition, a method of separating agglomerates allowed us to record an increase in the value of the fractal dimension, which indicates the efficiency of separating and studying individual complex surface objects. Thus, for nanosized iron films, it becomes important to take into account the effects of oxidation and agglomeration of surface elements when analyzing them and choosing a method for obtaining them to identify structures with a certain value of the fractal dimension.
Keywords: atomic force microscopy, scanning tunneling microscopy, magnetron sputtering, fractal dimension, iron films.

Akhmatov Z.A., Khokonov A.Kh., Sergeev I.N., Ambartsumov M.G.
Study of potassium intercalated graphite by Raman spectroscopy – page 24
Abstract: In this paper, a study of a graphite intercalation compound by potassium was carried out using Raman spectroscopy. The purpose of the study was to determine the intercalation stage and study the influence of intercalated atoms on the vibrational properties of highly oriented pyrolytic graphite lattice. The intercalation of highly oriented pyrolytic graphite by potassium was performed using a two-zone method. Raman spectra were obtained for both pure and intercalated highly oriented pyrolytic graphite. The experiments carried out to identify the synthesized structures showed the formation of sixth stage graphite intercalation compound. Knowledge of the stage of the intercalated graphite compounds is important for its use as a superconducting material, as well as in supercapacitors. In addition, the intercalation stage is a key factor in obtaining graphene by chemical exfoliation of graphite intercalation compound, since the number of graphene layers will directly depend on the intercalation stage. In the obtained Raman spectra, the effect of G-peak splitting is observed, indicating a change in the vibrational properties of the graphite lattice during its intercalation due to the charge transfer from the intercalate to the carbon layers. The value of the transferred charge is determined using first-principles calculations.
Keywords: Raman spectroscopy, highly oriented pyrolytic graphite, alkali metals, intercalation, two- zone method, first-principles calculations.

Barabanova E.V., Ospelnikov N.M., Ivanova A.I.
Effect of Bi-doping on the electrophysical properties of sodium niobate solid solutions – page 33
Abstract: Introduction of dopants is a classic method for modifying the properties of materials, in particular, complex oxides of the perovskite family with the general formula ABO₃. Ions located in positions A and/or B are substituted. In this case, their valence can coincide with the valence of the basic ion (isovalent substitution) or differ (heterovalent substitution). Sodium niobate (NaNbO₃) is a convenient basis for producing ferroelectric solid solutions. Doping changes the properties of sodium niobate in a wide range, allowing the production of functional materials for various applications. In this paper, the effect of Bi³⁺ doping upon substitution of niobium ion Nb⁵⁺ on the structure and electrophysical properties of sodium niobate is studied. It has been shown that such compositions are characterized by a significant increase in electrical conductivity with increasing the doping concentration, a decrease in the Curie temperature, and a change in the grain structure. The dopant concentration is more than 10 mol. % leads to the formation of some secondary phases.
Keywords: ionic conductivity, ferroelectric solid solutions, sodium niobate, dielectric permittivity.

Bezverkhniy V.P., Gagarina A.Y., Muratova E.N., Maximov A.I., Moshnikov V.A.
Investigation of optical properties of metal-doped CsPbX3 perovskite nanocrystals – page 41
Abstract: As a part of the research work, inorganic lead-containing halide perovskite nanocrystals with the CsPbX₃ structure were obtained by the hot injection. The alloying of single crystals of perovskites was carried out by solution methods, zinc and indium ions acted as dopants. The photoluminescence spectra and optical density spectra of the obtained colloidal solutions were studied. Our studies have shown that doping of perovskite nanocrystals with metal ions leads to an increase in photoluminescence as well as to a shift in the maximum of photoluminescence relative to the reference composition by 4 and 12 nm for bromides and iodides, respectively. Also, it has been shown that the magnitude of the shift does not depend on the type of dopant. It is noted that within the framework of this work, doping does not lead to a change in the position of the edge of its own absorption.
Keywords: perovskites, solar energy, nanocrystals, alloying, optical properties.

Bobreva L.A., Titov R.A., Smirnov M.V., Biryukova I.V., Masloboeva S.M., Pyatyshev A.Yu., Sidorov N.V., Palatnikov M.N.
Comparative studies of structural features of LiNbO3:Er:Zn crystals of different genesis – page 48
Abstract: Comparative studies of double-doped LiNbO₃:Er:Zn crystals of different genesis have been carried out using infrared absorption spectroscopy (in the region of OH^–-group stretching vibrations) and Raman spectroscopy. A LiNbO₃:Er(0,53 mol.%):Zn(4,02 mol.%) crystal obtained by solid-phase doping and a LiNbO₃:Er(0,75 mol.%):Zn(3,82 mol.%) crystal obtained by homogeneous doping were used in the study. No significant changes have been recorded in the infrared absorption spectra and Raman spectra of crystals obtained using different technologies. Minor changes in the main parameters of the absorption bands with frequencies of 3483 and 3492 cm^-1 have been detected in the infrared absorption spectra. This may be due to the higher concentration of zinc dopant in the LiNbO₃:Er (0,53 mol.%):Zn(4,02 mol.%) crystal. Measuring the half-width parameter of the band with a frequency of 271 cm^-1 in the Raman spectra of the studied crystals helped to establish that the LiNbO₃:Er(0,53 mol.%):Zn(4,02 mol.%) crystal has a higher ordering of the structural units of the cation sublattice compared to the LiNbO₃:Er(0,75 mol.%):Zn(3,82 mol.%) crystal.
Keywords: lithium niobate, solid phase doping, homogeneous doping, erbium, zinc, double doping, Raman scattering, complex defects, infrared spectroscopy.

Bobreva L.A., Titov R.A., Smirnov M.V., Biryukova I.V., Masloboeva S.M., Pyatyshev A.Yu., Palatnikova O.V., Sidorov N.V., Palatnikov M.N.
Comparative studies of photoluminescent and optical properties, concentration of OH^– groups in double-doped LiNbO₃: Er:Zn crystals – page 60
Abstract: A comparative analysis of the photoluminescent properties, concentration of OH^–-groups and optical quality of double-doped crystals obtained from charges of different genesis has been performed. In a LiNbO₃:Er(0,53 mol.%):Zn(4,02 mol.%) crystal obtained by solid-phase doping, the content of OH^–-groups is higher than in a LiNbO₃:Er(0,75 mol.%):Zn(3,82 mol.%) crystal obtained by homogeneous doping. These changes occur as a result of the simultaneous formation of two types of complex defects in the LiNbO₃:Er (0,53 mol.%):Zn(4,02 mol.%) crystal structure: Zn_Nb^3--OH and V_Li- OH. It has been established that photoluminescence in the visible region is caused by radiative transitions of Er³⁺ without the manifestation of the host’s own luminescence in the studied crystals. For the LiNbO₃:Er:Zn crystal obtained by solid-phase doping, the luminescence intensity is 77% higher than in the crystal obtained by homogeneous doping. This may be due to the participation of OH^–-groups in the energy transfer between the host and the Er³⁺ ions.
Keywords: lithium niobate; double doping; photoluminescence; hydroxyl groups; rare earth and non- photorefractive dopant; point and complex defects.

Bolshakova N.N., Ivanova A.I., Druginina N.Yu., Semenova E.M., Schipilov S.S.
Switching processes in alanine doped triglycine sulfate crystals – page 72
Abstract: The paper presents the results of an experimental study of the dielectric and switching characteristics of some initial and annealed alanine-doped crystals of the triglycine sulfate group at room temperature. The results of measurements and calculations of the effective permittivity, switchable polarization, coercive and bias fields, unipolarity coefficient and dielectric loss tangent are presented. It was found that for most samples before and after annealing, the dielectric hysteresis loops are unipolar and shifted along the abscissa axis. This indicates a preferential orientation of domains and the presence of bias fields. As a result of annealing, the values of the coercive field and the unipolarity coefficient of the crystals decrease, and the switchable polarization increases. It is shown that the field dependences of the effective permittivity of the crystals before annealing have extrema lying in the field range of (5-7,5) ∙ 10⁴ V∙m^-1 and in the range (5-12) ∙ 10⁴ V∙m^-1 after their annealing.
Keywords: triglycine sulfate crystals, hysteresis, switching processes, permittivity.

Guseva A.M., Sinkevich A.I., Smetannikova S.D., Semenova E.M., Pastushenkov Yu.G.
Analysis of domain structure parameters of RFe₁₁Ti (R = Y, Gd, Ho, Er) single crystals based on magnetic force microscopy data – page 85
Abstract: The results of an experimental study of the magnetic domain structure on the basal plane of RFe₁₁Ti single crystals (R=Y, Gd, Ho, Er) by magnetic force microscopy are presented. At room temperature, the compounds are characterized by magnetocrystalline anisotropy of the «easy axis» type. Based on the magnetic force microscopy data, the sizes of domains on the basal plane of the samples were determined. Using the Bodenberger-Hubert method, the surface energy density of domain walls γ was determined for all compounds based on the magnetic force microscopy data: YFe₁₁Ti – 4,05 mJ/m², GdFe₁₁Ti – 5,93 mJ/m², HoFe₁₁Ti – 4,97 mJ/m², ErFe₁₁Ti – 2,98 mJ/m². The cube counting method was used to calculate the fractal dimension D_L of the stray fields of the domain structure at different heights from the surface (0,1 – 9 μm). D_L on the surface of the z(0) sections has values of 2,62 for compounds with R = Y, Gd, Ho and 2,72 for R=Er. For all samples, D_L has a maximum near the surface.
Keywords: rare earth intermetallic compounds, domain structure, magnetic force microscopy, fractal dimension.

Dunaeva G.G., Karpenkov A.Yu.
Towards the investigation of the magnetization processes of uniaxial magnetic materials by means of the analysis of transformation of their domain structure: experiment and computer modeling – page 96
Abstract: This paper presents the results of complex studies, including direct experiment and computer modeling, of the magnetization reversal processes of a SmCo₅ single crystal and a (GdBiLu)₃(FeGa)₅O₁₂ ferrite-garnet film. The analysis of images of the domain structure in the external magnetic field of both samples allowed us to construct the field dependences of magnetization. It was found that the field dependence of the magnetization of the ferrite-garnet film coincides with the magnetometry data. For the SmCo₅ single crystal the saturation field of the surface corresponds to the saturation field obtained from the measurements on a vibrating sample magnetometer, however, the view of the field dependence M(H) differs. Image analysis of the main domains of a single crystal in an external magnetic field and computer modeling have shown that the values of the domain structure disappearance fields on the surface of the film located above the single crystal are significantly less than the saturation fields according to magnetometry data. The application of an external magnetic field of 0,02 T leads to saturation of the entire volume of the ferrite-garnet film in the direction of the field, which does not allow further observation of the transformation of the main domain structure of the bulk sample and limits the applicability of the indicator film method.
Keywords: ferrite-garnet film, single crystal, magnetic domain structure, Kerr effect, magnetization reversal processes.

Zernitsa D.A., Shepelevich V.G.
Structural features and properties of the Sn-Zn-Si-Al system alloys obtained by the method of rapid solidification from the melt – page 110
Abstract: The article presents the results of studying the microstructure of rapidly solidified foil of Sn_55,18Zn_44,50Si_0,23Al_0,09 alloy. The phase composition of rapidly solidified foil was studied. A uniform distribution of alloying silicon and aluminum in tin in the form of a solid solution was established. The formation of the (100) texture of tin and (1010) of zinc was revealed, associated with the predominant growth of crystallites, in which the close-packed planes of tin and zinc are perpendicular to the direction of heat removal during crystallization. An analysis of the structure and properties of the foil during isothermal annealing and natural aging was performed, with a description of the processes occurring. Formation of a dispersed structure due to high degree of supercooling of liquid phase with increase of degree of dispersion of zinc during isothermal annealing (average chord d on sections of zinc phases is 1,24 μm before heat treatment and 0,42 μm after isothermal annealing for 170 min at 150°C) along with invariance of texture during heat treatment is established. Change of the microhardness of foil during natural aging, noticeable formation of large number of clusters of precipitations of tin and zinc phases due to their supersaturation, as well as reinforcing action of alloying elements (Si, Al) are explained. During heat treatment zinc dissolves in the matrix phase, with decrease of its volume, while share of softening phase of tin increases which leads to a decrease in the microhardness.
Keywords: rapidly solidified structures, multicomponent alloy, zinc, tin, supersaturated solution, structure, isothermal annealing, silicon, aluminum.

Zigert A.D., Kuz`min N.B., Semenova E.M., Karpenkov A.Yu., Ivanova A.I., Sdobnyakov N.Yu.
Correlation of magnetic characteristics and fractal dimension of magneto-optical images of permanent magnets – page 119
Abstract: The article continues a series of studies of permanent magnets with different magnetization reversal mechanisms (nucleation, domain boundary displacement). In this work, a correlation is established between magnetic characteristics of permanent magnets (Y25 and AlNiCo) and the fractal dimension of magneto-optical images of their stray fields. Bismuth-containing ferrite-garnet films were used as an indicator. It is shown that the limiting values of the fractal dimension: 1,76 for a ferrite magnet and 1,85 for an AlNiCo magnet, are consistent with the results obtained for NdFeB (grade N35) and SmCo (grade KC37) magnets, as is the behavior of the field dependence of the fractal dimension. The behavior of the field dependence of magnetization M_mo(H_rev) has similar features to a similar dependence recorded for a permanent magnet NdFeB (grade N35), but the values of the demagnetizing fields for the Y25 sample are much smaller. The paper discusses the relationship between the mechanisms of magnetization reversal of permanent magnets and the behavior of the M_mo(H_rev) dependence.
Keywords: permanent magnets, fractal dimension, magneto-optics, dM(Hrev)/dHrev dependence.

Ivanov V.I., Myagotin A.V.
Тhe holographic method for diagnostics of nanoparticles in dense nanosuspensions – page 128
Abstract: The efficiency of the recording dynamic holograms in dispersed liquid-phase media with a high concentration of nanoparticles is analyzed. The optical nonlinearity of the medium is due to the electrostriction forces acting on the particles of the dispersed phase in a gradient light field. Mass transfer is considered in the case of suprathermal radiation intensities, when the light-induced change in the concentration of nanoparticles is greater than the initial one and reaches saturation. It is shown that at high levels of the radiation intensity, the recording of a dynamic hologram is carried out in a significantly nonlinear mode, when the phase lattice becomes non-sinusoidal. At the same time, the amplitude of the first harmonic increases sharply with increasing intensity, which makes it possible to achieve a significant increase in the efficiency of the hologram recording. The results obtained are relevant for dynamic holography of dispersed liquid-phase media, as well as for optical diagnostics of such media.
Keywords: electrostriction, cubic nonlinearity, nanosuspension, dynamic holograms, suprathermal radiation intensity, optical diagnostics.

Ivanov V.I., Egorshin I.N.
A modulation method of light-induced pseudo-prism in nanosuspension – page 134
Abstract: In this paper, a modulation method for creating a pseudo-prism in a nanodispersed liquid-phase medium is proposed, based on using the light pressure of radiation. Usually, the pseudo-prism method is used to study a stationary sedimentation profile in a dispersed medium. For nanoparticles and macroscopic cell sizes, the typical equilibrium times are tens of hours. Even with significant light pressure forces that exceed gravitational pressures, the characteristic time of settling the sedimentation profile remains very long. Therefore, achieving an equilibrium distribution requires a long experiment, which places high demands on the stability of all conditions and is practically unrealizable due to the presence of convective flows. Modulation of the reference beam makes it possible to study the dynamics of the pseudo-prism at short times, which significantly increases the accuracy of the optical diagnostic method. The article presents a theoretical analysis of the process of light-induced mass transfer in a dispersed liquid-phase medium located in a homogeneous time-modulated light field. As a result of the analytical solution of the problem of light-induced mass transfer, an expression was obtained that makes it possible to determine the amplitude of the angle of deflection of the signal beam in a pseudo-prism.
Keywords: pseudoprism method, light pressure, nanofluids, optical diagnostics, separation, nanoparticles.

Ivanov Yu.F., Akhmadeev Yu.Kh., Klopotov A.A., Prokopenko N.A., Petrikova E.A., Krysina O.V., Shugurov V.V., Shmakov A.N., Lavrov V.Yu.
X-ray diffraction studies of the growth process of thin films of high-entropy TiNbZrTaHfCu alloy in situ using synchrotron radiation – page 140
Abstract: High-entropy alloys based on refractory metals, possessing an unusual combination of physical, mechanical, tribological, electrophysical, etc. properties, can be recommended for use in various fields of industry and medicine. The aim of the work is to study the growth process of high-entropy alloys films of the Ti-Nb-Zr-Ta-Hf-Cu system in real time by X-ray phase analysis using synchrotron radiation. Experiments on the deposition of multielement metal films were carried out on the VEIPS-1 setup developed at the Institute of high current electronics Siberian branch of the Russian academy of sciences for studying the processes of the film and coating formation on a synchrotron radiation source. The process of in situ thin film structure formation with high time resolution was studied using a synchrotron radiation source – the VEPP-3 electron storage ring, the Institute of nuclear physics, Siberian branch of the Russian academy of sciences. It is shown that the deposition of Ti-Nb-Zr-Ta-Hf-Cu plasma on a HG40 substrate is accompanied by the formation of an amorphous-crystalline state represented by phases of the composition (presumably) Ti-Nb-Zr-Ta-Hf-Cu, TiZr, NbZr, and CuTiZr, formed at different stages of film deposition. The main phase is the Ti-Nb-Zr-Ta-Hf-Cu composition.
Keywords: high-entropy alloy, refractory metals, synchrotron radiation, phase composition, copper alloying.

Ivanova A.I., Dudilovskaya A.V., Zhuravlev O.E., Kaphtanov A.D.
Application of ionic liquids in scanning electron microscopy studies of dielectric microstructure – page 154
Abstract: This article presents the results of studying non-conducting biological, crystalline objects, powders, and glass composite samples using an ionic liquid by scanning electron microscopy. Ionic liquids based on alkylpyridinium dicyanamides studied in the work were obtained by a metathesis reaction. A solution of ionic liquid in acetone was used as a conductive coating for dielectrics. It was found that the use of ionic liquid is an alternative to the methods of metal and carbon sputtering on dielectric samples. Scanning electron microscopy images of samples obtained by such microscopy methods as low vacuum mode, the use of metal sputtering (Pt) on samples, and a study of samples without a conductive coating are presented. A comparative analysis of the results obtained by traditional methods and the method of applying ionic liquid to samples is carried out. It is shown that the use of electrically conductive ionic liquids with the thermal and chemical stability makes it possible to obtain high-resolution electron microscopic images and also allows visualization of the topographic and compositional contrast of the studied dielectric samples.
Keywords: ionic liquid, sample preparation, dielectric samples, surface microstructure, scanning electron microscopy.

Kabirov Yu.V., Utoplov A.A., Lyanguzov N.V., Sidorenko E.N., Prutsakova N.V., Chebanova E.V.
Thermopower of magnetoresistive composites based on La_0,7Sr_0,3MnO₃ – page 164
Abstract: The paper studies the dependence of the magnetoresistance and Seebeck coefficient of the composite magnetoresistive composition near the percolation threshold of 80%La_0,7Sr_0,3MnO₃/20%GeO₂ on the constant magnetic field strength up to 3,8 kOe and temperature in the range from 25°C to 150°C. The 80%La_0,7Sr_0,3MnO₃/20%GeO₂ samples have the p-type conductivity, a the positive sign of the Seebeck coefficient and a dielectric character of the change in the electrical resistance with temperature. The activation energy of such compositions is of about 0,35 eV. The magnetoresistance of such a composition decreases with an increase in the temperature difference between the hot and cold edges and disappears in the region of the phase transition temperatures of 90°C. It was found that in a constant external magnetic field of 3,8 kOe, a decrease in the Seebeck coefficient of the 80%La_0,7Sr_0,3MnO₃/20%GeO₂ compositions by 11% is observed at a temperature difference of 10 K. The dependence of the Seebeck coefficient on the magnetic field decreases with an increase in the hot edge temperature and also disappears in the temperature range of 90°C, which is associated with the ferromagnetic-paramagnetic phase transition of lanthanum manganite La_0,7Sr_0,3MnO₃ and the suppression of spin-dependent electron tunneling.
Keywords: Seebeck coefficient, magnetoresistive composite, constant magnetic field, lanthanum- strontium manganite, percolation.

Kislova I.L., Kiselev D.A., Kholkin A.L., Solnyshkin A.V., Muhin O.A., Kolkov G.G.
Features of the dynamic pyroelectric response and the local domain structure in PZN-PT crystals – page 171
Abstract: In this work, the polarization distribution over the volume of (1-x)Pb(Zn_1/3Nb_2/3)O_3-xPbTiO₃ crystals of the directions [001] and [111] was studied by the method of dynamic pyroelectric response. It is established that the value of the pyroelectric coefficient in the samples of both directions is the same. The domain structure of the studied crystals was visualized by piezoresponse force microscopy. It is shown that on the surface of the initial single crystals of these directions there is a small-sized labyrinth-like domain structure from 50 to 500 nm, characteristic of ferroelectric relaxors. At a depth of 50 microns from the crystal surface, a larger domain structure with a characteristic micron-scale domain size is observed. To determine the average thickness of a layer with an inhomogeneous polarization distribution, a theoretical model was used that analytically describes the possibilities of a dynamic pyroelectric method for studying the near-surface layer of ferroelectric materials. Theoretical calculations have shown that this method allows us to obtain accurate data on the thickness of the layer and its polarization state. It has been experimentally established that in a single crystal 0,955Pb(Zn_1/3Nb_2/3)O_3-0,045PbTiO₃ of the direction [001], the secondary pyroelectric effect contributes to the overall pyroelectric response much more than for the direction [111] due to the large value of the piezoelectric coefficient.
Keywords: relaxors, pyroelectric effect, polarization, piezoelectric force microscopy, domain structure.

Kozhevnikova N.S., Bogdanova E.A., Skachkov V.M., Baklanova I.V., Tyutyunnik A.P., Buldakova L.Yu., Yanchenko M.Yu., Yushkov A.A.
Ex-situ modification of nanostructured hydroxyapatite by colloidal CdS particles – page 183
Abstract: The article discusses the possibility of obtaining functional composite materials with pronounced photocatalytic properties. A hybrid composite material based on nanoscale cadmium sulfide fixed on a matrix of hydroxyapatite obtained by precipitation from solution has been developed. The initial components and synthesized samples were certified using some modern physico-chemical analysis methods: X-ray phase analysis, energy dispersive X-ray analysis, Raman spectroscopy, scanning electron microscopy, the Brunauer-Emmett-Teller method. The functional characteristics of the developed composite material Ca₁₀(PO₄)₆(OH)_2-CdS, in particular, the photocatalytic activity under the action of ultraviolet or visible radiation, are investigated. The efficiency of using the developed composite material as a photocatalyst was evaluated by the rate of oxidation of p-dihydroxybenzene (hydroquinone). Based on experimental data obtained, the values of the constants of the reaction rate of photocatalytic oxidation of hydroquinone and the time of its half-conversion under various conditions (radiation, the presence of a catalyst) are calculated. It is proved that the developed composite material, which is a hydroxyapatite modified with colloidal CdS particles, has pronounced catalytic properties and is a promising material for use as a photocatalyst. A patent application has been filed for the developed composite material.
Keywords: cadmium sulfide, chemical condensation from aqueous solutions, hydroxyapatite, composite material, photocatalysis.

Kravchenko D.A., Kolosov A.Yu., Sokolov D.N., Nepsha N.I., Bogdanov S.S., Sdobnyakov N.Yu.
An integrated approach to studying the structure of ternary CoCrMo alloy: scanning electron microscopy and atomistic simulation – page 198
Abstract: A comparative study combining the experimental technique of scanning electron microscopy and atomistic simulation by (molecular dynamics) was carried out using of the ternary CoCrMo nanoalloy as an example. Employing the technology of selective laser melting based on the PR-KH28M6 powder, a sample was made for which a non-uniform surface composition with respect to the presence of cobalt and chromium was identified, i.e. areas were simultaneously enriched and depleted in these elements, which indicates the possibility of forming various intermetallic compounds based on them. In the process of atomistic simulation, three nanoparticles of the ternary CoCrMo nanoalloy with the number of 10000, 15000 and 30000 atoms were subjected to a sequential cycle of heating and cooling, including the identification of phase transitions corresponding to melting and crystallization, respectively. The corresponding temperatures of the beginning and end of the phase transition were determined. The regularities of structural and surface segregation in the ternary CoCrMo nanoalloy are described. It is noted that for nanoparticles containing 10000 atoms, only a shell of cobalt atoms is formed without forming a core, while for nanoparticles containing 15000 and 30,000 atoms, an onion-like structure is formed. Chromium atoms form either the core of the nanoparticle as at N=10000 or the peripheral region as at N=15000 and 30000. Molybdenum atoms behave indifferently, i.e. are distributed uniformly throughout the entire volume of the nanoparticles under study.
Keywords: ternary CoCrMo alloy, selective laser melting technology, surface microstructure, molecular dynamics method, structural and surface segregation.

Lapushkin M.N.
Adsorption of barium on surface of GaN(0001) – page 210
Abstract: For the first time, the adsorption of barium atoms on the surface of the (0001) face of GaN was calculated using the density functional method. The 2D GaN layer was modeled using a GaN(0001) 2×2 supercell containing 10 GaN bilayers. The electron density of state and the adsorption energy of the Ba atom were calculated for five adsorption sites of the Ba atom: in the hollow position, in the bridge position between the surface Ga (N) atoms, and above the surface Ga (N) atom. There was one Ba atom per 4 surface Ga atoms in the first GaN bilayer. The adsorption of the barium atom above the surface N atom was most preferable. The adsorption energy was 2,96 eV. The adsorption of Ba atoms resulted in an insignificant reconstruction of the GaN surface: the maximum shift of the Ga (N) atoms did not exceed 0,11 Å. The adsorption of Ba resulted in the formation of a surface band below the Fermi level.
Keywords: density functional method, electronic structure, interface, surface, adsorption, barium, GaN.

Mamaev D.V., Malyshkina O.V., Ivanova A.I.
Porous ceramics of sodium potassium niobate system – page 219
Abstract: In our work, we used the finely dispersed polystyrene to produce porous samples of the piezoelectric ceramics. Samples of the sodium potassium niobate ceramics with pore concentrations of the 10, 20, 25, 30 and 40 volume percent were produced. The structure was analyzed and the temperature and frequency dependences of the dielectric constant of the obtained samples were investigated. It has been established that the presence of polystyrene in the process of sintering piezoceramic samples plays the role of a binder, which evaporates during high-temperature processing. At the same time, the binder contributes to stabilization of the dielectric properties of the ceramics. In the porous samples, there are no fluctuations of the permittivity in the low-frequency region, and the frequency range in which the permittivity values are independent of the frequency increases. It was found that already 34 volume percent of the pores worsen the mechanical strength of the sample. It is shown that the use of a simple problem of percolation theory does not allow assessing the mechanical strength of porous samples depending on the pore concentration.
Keywords: piezoelectric ceramics, porous materials, potassium sodium niobate, permittivity, nanostructure, 3-3 composites.

Medyanik E.V., Malyavin F.F., Lapin V.A., Kravtsov A.A., Suprunchuk V.E., Tarala L.V.
Study of the influence of sintering additives and vacuum sintering conditions on optical properties of LuAG:Er (1 at.%) ceramics – page 229
Abstract: In this work, ceramic samples based on lutetium-aluminum garnet doped with erbium (content 1 at.%) were manufactured. In the manufacture of ceramic material, the chemical precipitation method was chosen. The influence of two types of sintering additives, MgO and CaO, on the microstructure and optical properties of ceramic samples obtained at vacuum sintering temperatures of 1800, 1850, 1875°C was studied. The article discusses in detail how the microstructure and optical transmission of ceramics with sintering additives MgO and CaO change at different vacuum sintering temperatures. It was found that magnesium oxide allows to achieve a higher optical transparency of ceramics (about 80%), while calcium oxide more effectively inhibits the grain growth. An increase in the sintering temperature for samples with MgO from 1800 to 1850°Ccontributed to an increase in the light transmission of samples from 10 to 80% and an increase in grain size from 1,80 to 3,03 microns. Earlier no such a phenomenon was not observed for samples with CaO, samples obtained at sintering temperatures of 1850 and 1875°C had approximately the same microstructure, containing some residual microporosity.
Keywords: lutetium-aluminum garnet doped with erbium, optical ceramics, sintering, light transmittance coefficient, luminescence.

Novik O.D., Gavrilova N.D., Malyshkina O.V.
Low-frequency impedance spectroscopy of polymers and crystals with a hydrogen-bond network. Quantum collective excitations of nuclei in molecules – page 239
Abstract: In this work, we present the results of our studies of temperature-frequency behaviour of dielectric permittivity ε, conductivity σ, relaxation time τ_μ, thermodepolarisation currents j, and pirocurrents γ in hydrophilic polymers and crystals with a hydrogen-bond network OH…O in the ranges of 0,01–10⁷ Hz and 20-140°С. Analysis of the obtained data has revealed temperature anomalies of ε(T), σ(T), τ_μ(T), j(T), and γ(T) around «threshold» points at 20, 36, 50, 65, and 85°С, where the destruction of water clusters (and, if above 100°С, of water molecule itself) takes place, and thereby the release of deep traps, the change of the charge carriers (Н₃O⁺, ОН^–, etc.) composition and of their trajectories in volume are observed. In this study, we draw an analogy between the temperature behaviour of ε, σ, τ_μ, j, and γ in «threshold» points having a characteristic single resonance peak and the dipole resonance of photoabsorption in clusters of Ag, Mg, and Sm metals, which is manifested in thebroadening of resonance, single peak splitting, and in the formation of single-domain ATGS+Cr³⁺ crystal (0,06 wt.% Cr). We also discuss a possible onset of collective nuclear excitements during irradiation with photons or an onset of internal electrical displacement field E_dp in a sudden sample cooling or warming. The entanglement of photons by polarization is also considered.
Keywords: giant dipole resonance, discrete energy levels of double-well potential, dielectric permittivity and conductivity, coherent collective excitements of nuclei, splitting of resonance maxima of ε, σ and of conductivity relaxation time τμ, spin probability field.

Rakunov P.A., Lyakhova M.B., Semenova E.M., Karpenkov A.Yu.
Magnetic properties and magnetic reversal processes of the Sm-Gd-Zr-Co-Cu-Fe alloys – page 258
Abstract: The results of experimental studies of magnetic properties and magnetization reversal processes of a series of alloys Sm-Gd-Zr-Co-Cu-Fe are presented. The studied samples were subjected to prolonged isothermal annealing for 24 hours, which made it possible to achieve the formation of a certain nanostructure that affects the hysteresis properties of the material and allows to achieve a high coercivity state. According to the magnetic measurements data obtained by the method of a vibrating magnetometer, the hysteresis loops are constructed, the dependence of the saturation magnetization, and the coercive force on chemical composition, and the values of the temperature coefficient of magnetization change depending on the relative content of Sm and Gd are determined. It is shown that the substitution of a part of samarium atoms for gadolinium atoms increases the effect of the mechanism of irreversible rotation of the spontaneous magnetization vector on the remagnetization of samples. Application of the studied samples in various devices puts serious demands on the stability of their magnetic properties at high temperatures. Our researches allow us to conclude that compounds with gadolinium concentration x=0,5 have the greatest coercive force, and compounds with gadolinium concentration in the range x=0,5-0,6 have the highest temperature stability.
Keywords: rare earth intermetallic compounds, hard magnetic materials, hysteresis, coercive force, magnetization, magnetization reversal processes.

Salomatina A.Yu., Fedotov A.Yu., Severyukhina O.Yu., Vinogradov F.A.
Study of Co-Fe nanocomposite magnetic properties – page 267
Abstract: In this paper, a comparative analysis of the characteristics, advantages and disadvantages of five different types of magnetoresistive random access memories has been carried out. An optimal mathematical model for investigation of composition and structure of materials for spintronics devices is selected. A review of the combined mathematical model consisting of the molecular dynamics method and the model of spin dynamics of particles with interatomic interaction potential based on a modified embedded atom method is presented. An analysis is performed of modeling of magnetic properties of cobalt and iron bilayer film under conditions of the uniform external magnetic field. The iron layer was characterized by the formation of skirmions, while regions with different magnetic domains were found in the cobalt nanofilms. The overall magnetization of the Co-Fe system was found to be low due to the lack of the priority direction of the magnetic moment. The magnetizationrates of cobalt, iron of different thicknesses and the Co-Fe system as a whole were compared separately.
Keywords: spintronics, magnetoresistive random access memory, mathematical modeling, molecular dynamics, spin dynamics, modified embedded atom method, LAMMPS, skirmions.

Sidorov N.V., Bobreva L.A., Palatnikov M.N., Pyatyshev A.Yu., Tarabrin M.K., Bushunov A.A.
Features of the defect structure of LiNbO3:Cu crystals and their manifestation in the IR absorption spectrum in the region of stretching vibrations of hydrogen atoms OН– -group – page 277
Abstract: LiNbO₃:Cu (0,005 wt.%), LiNbO₃:Cu (0,015 wt.%), LiNbO₃:Cu (0,022 wt.%), LiNbO₃:Cu (0,042 wt.%), LiNbO₃:Cu (0,46 wt.%) crystals were studied by IR absorption spectroscopy in the region of stretching vibrations of OH^–-groups. These crystals were grown by the Czochralski method using the technology of direct doping of a charge of congruent composition. It has been established that the recorded absorption bands in the infrared spectrum in the frequency range 3469-3490 cm^-1 are associated with a deviation in the composition of the LiNbO₃:Cu crystal from the stoichiometric one. Such changes occur due to a deficiency of Li⁺ cations in the crystal structure. The incorporation of Cu²⁺ dopant leads to disordering of the cation sublattice and noticeable deformation of oxygen octahedra. This occurs due to an increase in the O–O bond lengths. In this case, a newabsorption band with a frequency of 3487 cm^-1, corresponding to the V_Li-OH complex defect, is recorded in the IR spectrum. Calculation of the volume concentration of OH^–– groups showed the highest value for crystals ofLiNbO₃:Cu (0,005 wt.%), LiNbO₃:Cu (0,015 wt.%), LiNbO₃:Cu (0,022 wt.%). These changes occur due to the simultaneous formation of two types of complex defects in the crystal structure: Cu⁺-OH-Cu^3- and V_Li-OH. A change in the mechanism of entry of a doping impurity into the structure of a LiNbO₃:Cu crystal (0,042 wt.%) leads to a decrease in the concentration of OH^–– groups.
Keywords: lithium niobate, photorefractive impurity, point defects, complex defects, infrafed spectroscopy.

Staritsyn M.V., Pronin V.P., Khinich I.I., Krushelnitsky A.N., Senkevich S.V., Kaptelov E.Y., Pronin I.P.
Effect of electron channeling in the crystal lattice of radiant spherulites – page 289
Abstract: The paper presents the results of the microstructure study of spherulitic islands in thin films of lead zirconate titanate, characterized by either a non-uniform radial rotation of the crystal lattice (radiant microstructure) or a uniform rotation, which allows one to detect Kikuchi lines of electron channeling. Thin lead zirconate titanate films were obtained by a two-stage method of radio-frequency magnetron sputtering of a ceramic target: deposition onto a «cold» platinized silicon and glassceram substrates, followed by high-temperature annealing to obtain islands of the perovskite phase surrounded by a matrix of the low-temperature pyrochlore phase. To study the cross section, a lamella was prepared, the study of the microstructure of which showed that the rotation of the crystal lattice in the perovskite spherulite occurs uniformly throughout the entire thickness, and it is not a manifestation of some near-surface effects. It was found that the rate of rotation of the crystal lattice in spherulites with a radial-radiant structure is approximately two times less than in spherulites with a radiallyuniform rotation; a model of translational rotation of the crystal lattice with the formation of dislocations and partial relaxation of mechanical stresses is proposed; it is assumed that the lattice rotation velocity is limited by the elasticity limit of the thin film. It is assumed that the Kikuchi image in spherulitic islands consisting of crystalline grains is determined by both the identical growth texture and the orientational correlation of the grains in the plane of the film; an analysis and interpretation of Kikuchi electron channeling lines has been carried out, which makes it possible to determine the orientation of the crystal lattice planes and growth axes in thin films.
Keywords: thin films of lead zirconate titanate, spherulites, radially-radiant microstructure, electron Kikuchi channeling.

Teplyakova N.A., Sidorov N.V., Palatnikov M.N.
Clusters in the structure of non-stochiometric lithium niobate crystals – page 300
Abstract: This work examines the main reasons for the appearance of an «extra» band with a frequency of ~737 cm^-1 in the Raman spectra of lithium niobate crystals. The following stand out among the reasons: the presence of clusters (microstructures); the presence of microinclusions of impurity phases of other lithium niobates (LiNb₃O₈ and Li₃NbO₄); strong anharmonicity of some fundamental vibrations of the Raman spectrum. The structure of clusters differs from the structure of the crystalline matrix. It has been shown that the appearance of a line with a frequency of ~737 cm^-1 in the Raman spectrum cannot be unambiguously associated with the existence of regions with reduced symmetry in the structure of doped crystals. These regions are the result of uneven incorporation of dopants into the crystal. The existence of these areas is also not explained in terms of the photorefractive effect. The results of studying the features of the defect structure, stoichiometry, optical uniformity and photorefractive effect confirm a correlation between the band with a frequency of ~737 cm^-1 and Nb_Li defects in the structure of the lithium niobate crystal.
Keywords: lithium niobate, crystal, defects, clusters, Raman spectroscopy, anharmonicity of fundamental vibrations, «extra» lines.

Utoplov A.A., Prutsakova N.V., Rudskaya A.G., Nazarenko A.V., Belokobylsky M.V., Kabirov Yu.V.
Magnetoresistance of LSMO/(Cu2O, Ag) composites – page 307
Abstract: Electrical, structural and magnetoresistive properties of ceramic composites with different mass ratios of components were synthesized and studied: (Cu₂O+CuO)_x/(La_0,7Sr_0,3MnO₃)_1-x (x = 0,17; 0,22; 0,33; 0,43; 0,48; 0,53; 0,58; 0,63; 0,68; 0,72; 0,77; 0,82; 0,86; 0,91; 0,99), and Ag_y/(La_0,7Sr_0,3MnO₃)_1-y (y = 0; 0,02; 0,06; 0,08; 0,10; 0,12; 0,25; 0,50). The composites with copper oxides were synthesized using an original technology for sample preparation using dispersed copper and a pre-prepared ferromagnetic oxide with the perovskite structure La_0,7Sr_0,3MnO₃. Pressed mixtures with a copper content of less than 45% by weight were annealed at a temperature of 1050°C. At higher copper contents, annealing was performed at 1000°C. The compositions with silver nanoparticles were prepared by reduction from silver nitrate. The composites were synthesized using an original technology for sample preparation using dispersed copper and La_0,7Sr_0,3MnO₃ manganite with annealing at 1000-1050°C. It was shown that the synthesized composites with a mass ratio of components (Cu₂O+CuO)_0,43/(La_0,7Sr_0,3MnO₃)_0,57 exhibit the highest magnetoresistance values of about 7% in a constant magnetic field of 14 kOe at room temperature. The maximum magnetoresistance correlates with a special region of change in the dependence of electrical resistance on the component ratio in these compositions. In the Ag_0,08/(LSMO)_0,92 composition, the magnetoresistance values reach 5,5%.
Keywords: ceramic composites, magnetoresistance, lanthanum-strontium manganite, copper oxides, silver nanoparticles, percolation.

2. THE THEORY OF NANOSYSTEMS – page 318

Apekov A.M., Shebzukhova I.G., Khamukova L.A.
Interphace energy of aluminum crystals at the boundary with nonpolar organic liquids – page 318
Abstract: Understanding the energy characteristics at the metal-organic interface is of great importance for the development of equipment and technologies in various industries. In this regard, there is a great interest in studying the processes occurring at this interface. Particularly noteworthy is the rapid growth of studies on the properties of metal-organic framework structures, which is associated with the possibility of synthesizing these structures with the desired properties by varying the lengths of the organic molecules connecting the atoms of metals or their oxides, as well as by selecting the chemical composition. In this paper, the values of the interfacial energy at the boundaries of the faces of an aluminum crystal with organic liquids are obtained within the framework of the electron-statistical method, taking into account the polarization of metal ions and molecules of the organic liquid, as well as the dispersion interaction of Wigner-Seitz cells on the interface. The dependence of the interfacial energy and corrections to the interfacial energy on the permittivity of the liquid and the orientation of the metal crystal is obtained. It is found that the dispersion correction makes a positive contribution while the polarization correction reduces the interfacial energy.
Keywords: interfacial energy, polarization correction, dispersion correction, electronic statistical method, nonpolar organic liquid, aluminum.

Belavin V.O., Brylkin Yu.V., Zaletaev S.V., Kusov A.L., Pavlikov V.V., Potapov A.A., Tsarkova V.A.
Problems of quantitative assessment of the friction couple contact area – page 327
Abstract: The results of our research of the surface of steel disks before and after friction are presented. Problems of the friction couple contact area estimation were under consideration. The results of searching a universal criterion of the friction couple contact area quantitative estimation are discussed. Using optical and scanning tunneling microscopy allows studying the surface profile at the micro- and nanoscales. An approach for determination of the contact area between bodies is proposed on the basis of the fractals theory. Such an approach allows to describe the heat transfer between bodies (conductive at contacts and radiant in pores heat exchange), to define the dependence of the friction force on the applied external force. The offered technique for the quantitative estimation of the surface structure at the micro- and nanoscales by means of the fractal theory will allow improving the accuracy of the spacecrafts thermal modes calculation as well as parameters of the knots of friction in them. This, in turn, will positively affect reliability and durability of the future spacecrafts. Improvement of methods in our further work will be aimed at studying tribological properties of the robotic products under the influence of the space factors and validation of the numerical modeling of the friction and heat exchange between mobile knots using results of experiments.
Keywords: tribology, thermal modes, robotics, steel surface, microscopy, fractal analysis, friction couple.

Belyaeva I.N., Korsunov N.I., Chekanov N.A., Chekanov A.N.
Calculation of the spectrum of a gallium arsenide semiconductor with a triangular potential function by the power series method – page 337
Abstract: The paper investigates the quantum characteristics of the widely used semiconductor gallium arsenide in the modern promising field of microelectronics. For the energy levels in a triangular potential well, analytical expressions are obtained using the zeros of the Airy function. In addition, the corresponding Schrödinger equation with this potential function is solved by the power series method and both the energy spectrum of the lower levels and the corresponding wave functions are calculated. Satisfactory agreement between the values of the energy levels obtained in both approaches is found, but the prospects of calculating the quantum characteristics directly using the Schrödinger equation are noted. The solution of the Schrödinger equation is sought as a linear combination of two linearly independent solutions in the form of power series. The coefficients of this linear combination depend on the total energy as a parameter. Taking into account the boundaryconditions on the boundary of the integration segment leads to a linear algebraic system of equations. Nontrivial solutions of this system determine both the energy spectrum and the corresponding wave functions. Due to the sharp dependence of the energy levels on the type of wave functions, a careful choice of boundary points is necessary, as well as the number of terms in the series of wave functions. Optimal values of the specified fitting parameters allow us to obtain the values of the energy levels with the desired high accuracy.
Keywords: heterostructures, computer modeling, Schrödinger equation, gallium arsenide, energy spectrum, wave functions, power series method, Airy function.

Golov D.O., Petrov N.A., Tsirulev A.N.
Variational quantum algorithm for low-dimensional systems in the Pauli basis – page 343
Abstract: In the last decade, variational quantum algorithms implemented on modern quantum computers have successfully solved practical problems of optimization, quantum chemistry, and machine learning. We propose new variational quantum algorithm based on a Monte Carlo scheme that uses a random selection of the generators for a unitary transformation, and also uses optimization of the objective functional employing the annealing or Metropolis-Hastings algorithm. The states of the quantum system in the form of a density operator and its model Hamiltonian are represented by expansions in the Pauli basis. In the algorithm, the state of the system is changed by means of a random choice of the Pauli generator that determines the unitary transformation of the state. The efficiency of the annealing algorithm directly depends on the equiprobable choice of the transition from one state to the second, so the work uses a compromise version of the uniform distribution of operators on the SU(2ⁿ) group – the direct product of the SU(2) group, where n is the number of qubits in the system. The random choice of a single-qubit operator (consistent with the Haar measure on SU(2)) is implemented in Hopf coordinates on the group manifold (the three-sphere). The results of testing the algorithm show that it can be effective for low-dimensional systems.
Keywords: variational quantum algorithm, annealing algorithm, unitary transformation, Pauli basis, Hamiltonian expansion, uniform distribution of a random variable on a three-dimensional sphere, Hopf coordinates.

Ionin V.V., Mikhalevsky V.A., Burtsev A.A., Kiselev A.V., Nevzorov A.A., Eliseev N.N., Lotin A.A.
Modelling of radiation propagation in a photonic integrated circuit based on a polymer waveguide and phasechange material nanoparticles – page 351
Abstract: This paper presents the results of numerical modelling of optical radiation propagation in a SU-8 polymer waveguide and signal modulation at different phase states of an array of nanoparticles of the phase-change material Ge₂Sb₂Te₅ (GST). It is shown how the transmitted radiation is modulated for different numbers of nanoparticles when placed on the top and at the edge of the waveguide. The simulation results show that in addition to the influence of the phase states (crystalline or amorphous) on the properties of the transmitted signal, in the case of nanoparticles not only reflection and absorption but also scattering of the material play a prominent role. The basic possibility of controlling the optical signal of telecommunication range passing through the interface by switching the optical active element based on nanoparticles of phase-change material is demonstrated. The concept of developing photonic integrated circuits proposed in this work is the cheapest of all known planar technologies of developing waveguide devices and allows realizing computing elements andarchitectures on its basis with a high degree of heterogeneous integration.
Keywords: photonic integrated circuits, optical waveguides, polymers, phase-change materials, chalcogenides, nanoparticles.

Kolosov A.Yu., Veresov S.A., Serov S.V., Sokolov D.N., Savina K.G., Grigoryev R.E., Sdobnyakov N.Yu.
Size effect in four-component Au-Cu-Pd-Pt nanoparticles and their stability – page 361
Abstract: The four-component Au-Cu-Pd-Pt nanosystems of different sizes with the stoichiometric composition Au₃CuPd₁₂Pt₄ were studied. The molecular dynamics method was used as a simulation method, the interatomic interaction was described by the tight-binding potential. Based on the results of a series of computer experiments, it was found that the four-component Au-Cu-Pd-Pt nanoparticles do not have a tendency to form a core-shell structure, even though gold atoms demonstrate an increased segregation to the surface. Melting and crystallization temperatures were determined for the studied Au-Cu-Pd-Pt nanoparticles. The dependence of the crystallization temperature on the cooling rate was also established. With an increase in the cooling rate, the crystallization temperature decreases, and the temperature range in which crystallization occurs increases, while the heating rate does not significantly affect the melting temperature. It is shown that the size effect and the effect of the temperature-changing rate make it possible to control the dominant presence of the fcc or hcp local structure, and also affect the temperature stability of the resulting crystalline phases.
Keywords: molecular dynamics method, tight-binding potential, four-component nanoparticles, structure formation, melting temperature, thermal stability.

Magomedov R.A., Akhmedov E.V.
Calculation of state equation isobars of carbon dioxide and methane in pressure interval from 2 to 20 MPa – page 373
Abstract: The paper presents the calculation results for the state equation isobars of carbon dioxide and methane in the pressure range from 2 to 20 MPa. The calculations have been performed by using the fractal equation of state and the Fract EOS software. It was previously shown that for carbon dioxide there is no temperature dependence of the fitting parameter α. For methane, it was found that the temperature dependence is not significant and weakens approaching to 1000 K. This allowed for considered substances to approximate the dependence of α on the density by a polynomial and use it in calculations at any temperature. Next, in order to apply the proposed model for calculating isobars, a set of isotherms with a small temperature step has been calculated. Then, a point with the required pressure was selected on each isotherm. The obtained results show a good agreement with experimental data. The proposed equation of state is suitable for studying industrially important substances such as carbon dioxide and methane.
Keywords: equation of state, integral-differentiation of fractional order, Maxwell relations, Helmholtz potential, partition function, carbon dioxide, methane, isobar, isotherm, thermophysical properties.

Malyshkin Yu.A.
Geometric preferential attachment with choice-based edge step – page 381
Abstract: We study the asymptotic behavior of the maximum degree in the geometric graph model with a preferential attachment choice-based edge step. Geometric graphs are natural models that describe some nanoscale systems, while preferential attachment provides a good description of complex networks, particularly different neural networks. The model is a recursively built sequence of graphs. We start with the initial graph on a single vertex and we add a new vertex and draw a few edges on each step. Each vertex is assigned a parameter that represents its location. The recursion step consists of two parts. First, we introduce a new vertex and draw edges to close enough vertices. This step represents the geometric part of the model. Then, we draw edges between vertices by preferential attachment with the choice rule. We prove that dependent on model parameters, the maximum degree could exhibit sublinear (similar to the standard preferential attachment) and linear (representing concentration effect) behavior.
Keywords: geometric graphs, complex networks, random graphs, preferential attachment, power of choice.

Samsonov V.M., Talyzin I.V., Zhigunov D.V.
Segregation of components as a necessary condition for the eutectic nature of an alloy and nanoalloy – page 387
Abstract: Employing results of our molecular dynamics experiments performed by using the LAMMPS program and embedded atom method, phase diagrams for binary Ag-Cu and Cu-Ni nanoalloys (binary nanoparticles containing 2000 and 5000 atoms) were constructed and analyzed. The concentration dependence of the melting temperature of nanoparticles was interpreted as the liquidus line. It was found that for the Ag-Cu nanoalloy, the phase diagram corresponds to the simple eutectic, and for the Cu-Ni nanoalloy, it corresponds to the phase diagram of an alloy with unlimited mutual solubility of components. The above results agree with the phase diagrams for the corresponding bulk alloys. It was found that the eutectic temperature decreases with decreasing nanoparticle size; and the value of the mole fraction corresponding to the eutectic point and equal to 0,4 coincides with the value corresponding to the bulk alloy. A hypothesis is put forward about the relationship between the surface segregation of one of the components of the binary alloy/nanoalloy and the eutectic type of the phase diagram. It is concluded that the surface segregation effect is a necessary condition for the eutectic behavior, but is not the sufficient condition.
Keywords: binary Ag-Cu and Cu-Ni nanoparticles, phase diagram, segregation ofcomponent, molecular dynamics.

Sdobnyakov N.Yu., Kolosov A.Yu., Sokolov D.N., Savina K.G., Nepsha N.I., Savel’ev Ya.P., Lomonosov G.D.
To the problem of tight binding potential parameters approbation: influence of the ratio between pair and many-body interaction on the process of the structure formation in binary Pd-Pt nanoparticles – page 399
Abstract: The reliability of the atomistic simulation is determined in terms of the correctness of the problem statement, including the choice of the interatomic interaction potential and its parameterization. In this paper, a detailed testing of the tight-binding potential parameters was carried out by means of studying the influence of the ratio between pair and many-body interactions on the process of the structure formation in binary Pd-Pt nanoparticles. Three parameterizations of the tight-binding potential for the cross parameters were selected: set (I) corresponded to the use of the Lorentz-Berthelot rule, sets (II) and (III) specified the scaling laws for the pair interaction parameters and the many-body interaction parameters, respectively. For sets (I) and (III), the surface segregation of palladium atoms was established, while the use of set (II) led to the formation of the Janus structure. In addition, differences in the formation of the local structure in binary Pd-Pt nanoparticles wereestablished. Set (III) predicts the dominance of the local bcc structure. Radial distributions of the local density of Pd and Pt atoms in the Pd-Pt nanoparticles at a final temperature of 300 K were also calculated.
Keywords: molecular dynamics method, tight-binding potential, pair interaction, many-body interaction, Pd-Pt nanoparticles, structure formation.

Tvardovskiy A.V.
Model prerequisites for derivation of the Dubinin-Radzhdkevich adsorption equation – page 409
Abstract: To date, a large number of different adsorption and absorption equations have been proposed, describing a variety of equilibrium situations on homogeneous and inhomogeneous surfaces of adsorbents, polymers, micro-, meso- and macroporous adsorbents. However, the most valuable works are those in which attempts are made to build a general theory of adsorption (and absorption). At least the well-known classical adsorption equations should follow from such a general equation as special cases. Thus, in [1] such an equation was proposed and it was shown that the classical Henry, Langmuir, and Brunauer – Emmett – Teller equations with constants having a clear physical meaning follow from it as special cases. Thus, the constant in the Henry equation is determined by the temperature as well as by the specific surface of the adsorbent, the size of the adsorbate molecules, the molar mass of the adsorbate, and the isosteric heat of adsorption (the energy of interaction of the adsorbate molecules with the surface of the adsorbent). In the derived Brunauer – Emmett – Teller partial equation, in contrast to its classical version, a clear dependence of the equation constant on the specific physical characteristics of the adsorption system is provided for the first time. The dependence in question is determined by the concentration of adsorbate molecules in the liquid phase at the temperature under consideration, the concentration of adsorbate molecules during the formation of a dense monolayer on the surface of the adsorbent, and by the energy of interaction of adsorbate molecules with the surface of the adsorbent and the heat of condensation. The presented approach can serve as a basis for modeling a variety of adsorption and absorption phenomena, including adsorption on microporous adsorbents. The Dubinin- Radzhdkevich adsorption equation, which is an empirical one, has been widely applied in adsorption science. In this paper, based on [1], a thermodynamic analysis of the Dubinin-Radushkevich equation is carried out and model prerequisites for the theoretical derivation of this equation in a wide temperature range (up to the critical temperature T_crit) are identified.
Keywords: adsorption, adsorbent, absorption, thermodynamics of phase equilibria, Henry equation, Langmuir equation, Brunauer – Emmett – Teller equation, Dubinin-Radushkevich equation.

Tvardovskiy A.V.
Equation of interphase adsorption equilibrium – page 419
Abstract: Despite intensive development of adsorption science, there are still many unresolved issues. In this regard, at least one of them can be highlighted in the present paper. As early as 1927 [1], it was established that solids change their dimensions during adsorption of gases and vapors. However, the development of research in this area was hampered for a long time by the lack of theoretical concepts and great experimental and methodological difficulties. Meanwhile, the study of the deformation of solids during adsorption is of great importance both for the development of adsorption thermodynamics and for practical purposes. In the theory of adsorption, a method for describing adsorption equilibrium is widely used, in which the role of a solid is reduced only to the creation of an adsorption force field in which the adsorbate is located. The adsorbent itself is considered thermodynamically inert. It is obvious that the analysis of a two-component system is replaced byconsideration of only one component – the adsorbate. However, the very fact of the existence of deformation of a solid during adsorption directly indicates the insufficient rigor of the description of adsorption equilibrium in the language of concepts of the one-component system, as was accepted in deriving, for example, the classical Henry, Langmuir or BET (Brunauer-Emmett-Teller) equations. Therefore, the greatest value is represented by those works in which attempts are made to construct a general theory of adsorption (and absorption), including phenomena on deformable adsorbents (absorbents). From such a general equation, as special cases, at least the known classical adsorption equations should follow. In work [2], such an equation was proposed and it was shown that from it, as special cases, follow the classical Henry, Langmuir and BET equations with constants that have a clear physical meaning. Thus, the constant in the Henry equation is determined by temperature, the specific surface area adsorbent, size of adsorbate molecules, molar mass of adsorbate, and the isosteric heat of adsorption (the energy of interaction of the adsorbate molecules with the adsorbent surface). In the derived particular BET equation, in contrast to the classical version, a clear dependence of the equation constant on specific physical characteristics of the adsorption system is indicated for the first time. It is determined by the concentration of adsorbate molecules in the liquid phase at temperature under consideration, concentration of adsorbate molecules during the formation of a dense monolayer on the adsorbent surface, the energy of interaction of adsorbate molecules with the adsorbent surface, and the heat of condensation. The approach presented in this work can serve as a basis for modeling a wide variety of adsorption and absorption phenomena, including adsorption on microporous adsorbents and deformable bodies. The present work continues the studies conducted. It is shown that particular cases of the equation presented in [2] are the well-known classical Fowler-Guggenheim, Temkin equations.
Keywords: adsorption, adsorbent, absorption, thermodynamics of phase equilibria, Henry equation, Langmuir equation, Brunauer-Emmett-Teller equation, Fowler-Guggenheim equation, Temkin equation.

Shishulin A.V., Shishulina A.V., Kuptsov A.V.
Several notes on the melting behavior of mesoporous materials – page 427
Abstract: In this paper, the melting temperature dependence on geometric characteristics (volume and shape) of pores distributed in the mesoporous material has been analyzed. The pore geometry has been determined in the framework of the fractal-geometry approach using the values of their effective diameter and fractal dimension. The obtained results demonstrate that the well-known effect (being characteristic of nanoscale particles), which consists in a significant dependence of the melting temperature on the size and shape of a particle, can also be realized in mesoporous materials (the pore size being from 5 up to 50 nm) while the mesoporous materials themselves can be of macroscopic dimensions. Using the example of mesoporous lead, it has been shown the reducing the pore size and «complicating» the pore shape result in a significant decrease in the melting temperature of a material. The results have been obtained using the cohesive energy-based model, being verified experimentally for lead nanoparticles.
Keywords: phase transitions, melting, mesoporous materials, fractal dimension, cohesion.

Shishulin A.V., Shishulina A.V., Kuptsov A.V.
Peculiarities of «liquid – solid» phase equilibria in Six-Ge1-x nanoparticles for various mutual arrangements of phases – page 437
Abstract: The application of 3D nanocrystalline materials obtained using the liquid-phase and solid-phase powder metallurgy technologies is one of the basic approaches to designing high-efficiency and low-cost thermoelectric energy converters. Nanostructured alloys of the Si_x–Ge_1-x system represent one of the most efficient high-temperature thermoelectric materials. Features of the equilibrium phase composition of Si_x–Ge_1-x nanoparticles with a core-shell structure and various fractions of Si have been simulated using the thermodynamic approach in the interval between the liquidus and solidus temperatures. It has been demonstrated that the temperature dependences of the equilibrium phase composition of co-existing liquid and solid phases in the heterogeneous region significantly depend on the mutual arrangement of these phases in the core-shell structure. The results are accompanied by analysis of the initial composition effect which consists in the fact that not only the volume fractions of co-existing phases but also their composition depend on the Si fraction of the parent particle. The «hysteresis effect» has been shown. A thermodynamic interpretation of the obtained results has also been given based on three mechanisms of reducing the free energy of the system.
Keywords: nanoparticles, solid solutions, chemical thermodynamics, liquidus, solidus, core-shell structure, germanium, silicon.

3. FIRST PRINCIPLES AND ATOMISTIC MODELING – page 448

Bespalov D.V., Golovanova O.A.
Quantum-chemical calculation of magnesium(II) compound with tryptophan: synthesis, structure, properties – page 448
Abstract: The synthesis of magnesium compound with tryptophan was carried out. The ratio of magnesium and amino acid in the obtained compound was determined by complexometric titration and formol titration according to the Serensen method. The infrared spectra of the synthesized compound measured in the range of 500-4000 cm^-1 are presented. The compound was analyzed by X- ray diffraction method. The diffractograms of the investigated compound are presented. The volume and unit cell parameters by dichotomy method, interplanar distances, average particle size by Selyakov-Scherrer method, Miller indices were calculated for the obtained compounds. A model of magnesium tryptophanate compound was constructed using quantum-chemical methods: Hartree-Fock and density functional (B3LYP) in the 6-31G(d,p) basis. The energy minimized, the normal vibrational frequencies of the infrared spectrum of the model infrared spectrum of the investigated compound were calculated. The calculated and experimental infrared spectra of the investigated compound were analyzed. The obtained data contribute to the development of the science of complex compounds, improvement of methods of synthesis of compounds of a given composition. The possibility of further use of such compounds as drugs is also discussed.
Keywords: synthesis, amino acids, magnesium complexes, tryptophan, density functional method, molecular simulation.

Gafner Yu.Ya., Ryzhkova D.A., Gafner S.L., Cherepovskaya A.A.
Determination of the size limit of stability of the fcc phase of Ag nanoparticles – page 457
Abstract: The main objective of the study was to find the size limit at which silver nanoclusters with different initial morphology spontaneously change their structure to the fcc structure inherent to the bulk silver. For this purpose, we have examined the data of high-resolution electron microscopy of the initial and annealed silver nanoparticles formed on a carbon substrate by vacuum-thermal evaporation. It was found that as a result of annealing, the number of small nanoparticles (D<3,5 nm) approximately twice decreased, and the proportion of nanoparticles with icosahedral and decahedral facets increased approximately 1,5 times. To evaluate the obtained results by the molecular dynamics method based on the second moment approximation of the tight-binding potential, an additional study of the stability limits of structural modifications of silver nanoclusters of similar diameters (D=2-10 nm) was carried out in order to determine the size limit of a possible thermally induced structural transition from the initial amorphous morphology to the fcc phase. The obtained data were compared with the results for Ag nanoparticles with the initial fcc structure. It was shown that the size limit at which the nanoclusters changed their initial amorphous structure to the fcc structure corresponds to a particle diameter of 8-10 nm.
Keywords: nanoclusters, silver, crystallization, structure, computer simulation, high-resolution transmission electron microscopy.

Karakeyan I.V., Puitov V.V., Talyzin I.V., Samsonov V.M.
Icosahedral metallic nanoclusters: low-temperature structures or pre-melting ones? – page 468
Abstract: Melting of cuboctahedral nanoclusters of fcc metals (Ag, Au, Cu, Ni, Pd and Pt) containing 561 atoms and a transition to icosahedral isomers preceding their melting were simulated using the isothermal molecular dynamics. The heating process was simulated in the NVT ensemble using the well-known open LAMMPS program, the Verlet velocity algorithm and the Nosé-Hoover thermostat. The interatomic interactions in metal nanoparticles were reproduced by employing the embedded atom method. At a relatively low for MD experiments heating rate of 0,15 K/ps, the cuboctahedron → icosahedron transition was observed in the face-centered cubic nanoparticles of all the above metals, except for Ag nanoparticles. However, an increase in the heating rate to 1,5 K/ps led to the fact that the cuboctahedron → icosahedron transition began to be observed in Ag nanoclusters as well. Unlike nanoparticles of other metals, the cuboctahedron → icosahedron transition in Pt nanoclusters occurs at a very low temperature, close to the initial temperature preceding the heating of the particles and equal to 10 K. In contrast, in Ni particles the cuboctahedron → icosahedron transition was observed at a temperature close to the melting point.
Keywords: metal nanoclusters, isomers, cuboctahedron-icosahedron transition, melting, molecular dynamics.

Komarov P.V., Malyshev M.D., Baburkin P.O.
Studying the interaction of polyacrylonitrile oligomer chains with carbon fillers – page 481
Abstract: The dependence of the adhesion energy of the polyacrylonitrile oligomeric chain on the surfaces of carbon nanoparticles such as carbon nanotubes and graphene is studied in the framework of full atomistic molecular mechanics simulation using the polymer consistent force field and the open part of the condensed-phase optimized molecular potentials for atomistic simulation studies force field. The length of the polyacrylonitrile oligomer chain, the number of layers in the graphene nanoparticle, the diameter of the carbon nanotube, and the type and density of the modifier molecules on the surface of the graphene are the main parameters of the calculations. The graphene nanoparticle is taken as a limiting case corresponding to the large-diameter carbon nanotube. N-(2-aminoethyl) carbamoyl, nitrocyclohexane, benzamide, and dinitrobiphenyl are selected as surface modifiers. It is shown that with an increase in the number of layers and diameter of carbon nanotubes, the adhesion energy of the polyacrylonitrile oligomer chain increases, which allows us to consider multiwalled carbon nanotube with large diameters as a preferred filler forpolyacrylonitrile. The estimates obtained also show that when surface modifiers are used, it is possible to increase the adhesion energy of polyacrylonitrile only in the case of low surface modifier densities.
Keywords: polyacrylonitrile, carbon fibers, carbon nanotubes, graphene, computer simulation.

Kotomkin A.V., Orlov Yu.D.
Structure – property relationship for the fluorinealcanes – page 493
Abstract: The enthalpy of formation (Δ_fH⁰) of molecules CH₃-(CH₂)_n-CH₂F, where 3≤n≤5, CH₃-(CH₂)_n-CHF₂(3≤n≤4), CH₂F-(CH₂)₃-CH₂F, CHF₂-(CH₂)₃-CHF₂, CF₃-(CH₂)₃-CHF₂, CF₃-(CH₂)₃-CF₃, CHF₂-(CH₂)₃-CH₂F, CF₃-(CH₂)₃-CH₂F, fluorinated isobutane C₄H_mF_k, where 0≤m≤9, k = 10-m, and neopentane C₅H_mF_k, where 0≤m≤11, k = 12-m has been calculated by the G4 method. Within the ΔH_f⁰ for molecules of fluoroethanes, fluorobutanes, and fluoropropanes this values has been formed learning sample, which totally includes 180 values. The calculation scheme for the enthalpy of formation of fluorine-containing molecules M have been proposed: ΔH_f⁰_add(M) = ΔH_f⁰(R) + a∙ΔH_f⁰(F-F)_1,2 + b∙ΔH_f⁰(F-F)_1,3 + c∙ΔH_f⁰(F-F)_1,4, where ΔH_f⁰(R) is contribution of group R into the enthalpy of formation (R = СH₃, CH₂, CH, С, CH₂F, CHF₂, CF₃, CHF, CF₂, CF), ΔH_f⁰(F-F)_1,2, ΔH_f⁰(F-F)_1,3, ΔH_f⁰(F-F)_1,4 are contributions of interaction of two fluorine atoms, which bounded with the carbon atoms from one, two and three С-С bounds, respectively, a, b, c are numbers of fluorine-fluorine interactions from one, two and three С-С bounds, respectively. All the group contributions have been computed. The comparison have been shown that new scheme is more effective than the simple group-additive methods.
Keywords: structure – property relationship, thermodynamic properties, additive model, electron structure, enthalpy of formation, quantum theory of atoms in molecules, electron density, fluorine alkanes, isobutene, neopentane.

Kuznetsov Yu.A., Lapushkin M.N.
Au adsorption on W(100): calculation – page 501
Abstract: The adsorption of gold atoms on the surface of the (100) tungsten face was calculated using the density functional method. A 2D layer of W atoms was used as a tungsten substrate. The 2D layer of W was modeled by a W(100) 2×2×2 supercell. The calculation was carried out for three sites of adsorption of the Au atom on the W(100) surface: in the hollow position, in the bridge position between the surface W atoms and on top the surface W atom. There was one Au atom per 8 surface W atoms. Adsorption of the Au atom in the bridge position is most preferable. The adsorption energy is 4,18 eV. Adsorption of Au atoms leads to the following reconstruction of the W surface: the shift of W atoms in the surface plane does not exceed 0,18 Å, and the shift of the upper layer of W atoms is 0,022 Å towards the volume of W. The valence band of the 2D W(100) layer is formed mainly W 5d electrons, with a minor contribution from W 6s electrons. Adsorption of gold leads to a change in the spectrum of the valence band of the tungsten surface layer.
Keywords: electronic structure, adsorption, interface, gold, tungsten.

Mikhailov G.P.
Calculation of the electronic absorption spectrum of a nanocluster (TiO2)15 doped with a nitrogen atom – page 510
Abstract: At the initial stage of the formation of titanium dioxide nanoparticles, clusters of (TiO₂)_n are formed, which, due to their unique electronic structures, may have an increased reactivity in comparison with large nanoparticles. The quantum chemical calculation of the equilibrium geometry of clusters (TiO₂)₁₅ and Ti₁₅O₂₉N₁ of the rutile modification was performed using the density functional theory methods. Using the nonstationary density functional theory in the TD DFT/B3LYP/6-31G(d) approximation, the electronic absorption spectra of clusters in vacuum and aqueous medium are calculated. The Ti₁₅O₂₉N₁ cluster doped with a nitrogen atom is characterized by the presence of absorption bands with wavelengths mainly in the visible region of the spectrum (430-780 nm) and a significant decrease in the E_gap energy gap between the lower vacant and higher occupied molecular orbitals in comparison with (TiO₂)₁₅. The influence of the position of the nitrogen atom in the central TiO₆ fragment of the Ti₁₅O₂₉N₁ cluster on the E_gap value, the shift of the electronic absorption spectrum and the maximum strength of the f_max oscillator among 30 electronic transitions is shown. It has been found that when taking into account the aquatic environment, the positions of the absorption bands in the electronic spectra shift to the region of shorter wavelengths. For transitions with the highest oscillator strength, the presence of an aqueous medium leads to a significant increase in the f_max value.
Keywords: cluster, titanium dioxide, density functional theory, energy gap, electronic absorption spectrum.

Nepsha N.I., Sokolov D.N., Kolosov A.Yu., Savina K.G., Grigoryev R.E., Sdobnyakov N.Yu.
On the problem of stability/instability in core-shell ternary Cu-Fe-Ni nanoparticles – page 517
Abstract: The article is devoted to the study of stability of ternary Cu-Fe-Ni nanoparticles (consisting of 5400 atoms) with a core-shell structure and its relationship with the surface segregation. The main focus is on modeling their structural formation using the LAMMPS software. The authors test the hypothesis that stability of nanoparticles depends on the spontaneous segregation of one of the components to the surface. Three configurations with different atomic distributions (configuration Cu₄₅Fe₄₅Ni₁₀ with random distribution of atoms, as well as configurations – Cu₂₅Fe₂₅@Ni₅₀ and Fe₂₅Ni₂₅@Cu₅₀) are considered, and numerical modeling is performed for each of them using molecular dynamics methods and applying the tight-binding and embedded atom method potentials. The analysis showed that copper tends to segregate to the surface, while nickel concentrates in the core, significantly affecting mechanical properties of the nanoparticles. Patterns of the defect formation and their impact on the strength of nanostructures were identified. The article emphasizes that the correct choice of shell and core can both stabilize and destabilize the nanoparticles, providing prospects for the practical application of these materials.
Keywords: molecular dynamics method, LAMMPS, embedded atom model, tight-binding potential, polyhedral template matching method, ternary nanoparticles, nickel, copper, iron, structural formation, caloric curve.

Savina K.G., Veselov A.D., Grigoryev R.E., Veresov S.A., Ershov P.M., Zorin D.R., Sdobnyakov N.Yu.
Structural transformations in binary Ti-V nanoparticles: size effect and effect of composition change – page 532
Abstract: The processes of the structure formation in Ti-V binary nanoparticles and the factors influencing the crystallization process are discussed. The objects of study were Ti-V binary nanoparticles containing N=200, 400, 800, 1520, 3000, and 5000 atoms with various compositions. The computer experiment was conducted using the molecular dynamics method. Interatomic interactions were described using the tight-binding potential. Based on a series of computer experiments, it was determined that the crystallization process of Ti-V binary nanoparticles is significantly dependent on both their size and component ratio. As the size of the nanoparticles increases, the crystallization temperature rises, and the component ratio has a substantial influence on the formation of crystalline phases. The lowest crystallization temperatures were observed at titanium-to-vanadium ratios of 25-75% and 50-50%. Larger nanoparticles also exhibit pronounced phase segregation, with FCC and HCP phases dominating depending on the titanium-to- vanadium ratio. The observed tendency to form a multilayered onion-like structure indicates a more complex structure formation process than surface segregation.
Keywords: molecular dynamics method, tight binding potential, binary nanoparticles, titanium, vanadium, melting, crystallization.

Sokolov D.N., Myasnichenko V.S., Polev O.V., Savina K.G., Sdobnyakov N.Yu.
On the stability and structure relaxation of metallic nanocages – page 543
Abstract: The problem of the thermal stability of mono- and binary metallic nanocages consisting of gold and silver atoms with the same nuclearity of 3000 atoms is considered. The initial configurations of nanocages were obtained in the ClusterEvolution software by cutting them out of a larger icosahedron. The heating process for studying the thermal stability/instability was simulated in the Metropolis software using the Monte Carlo method and the Metropolis scheme. The interatomic interaction was described by the tight-binding potential. The influence of the composition, characteristic dimensions (inner and outer radii), and the shape of the inner surface in the initial configuration on the thermal stability of nanocages was studied. The temperature of complete collapse of the internal cavity of nanocages was determined. The results of calculations of the temperature dependence of the average local density and the local density profiles at different temperatures corresponding to different initial configurations, as well as the temperature evolution of the fractions of crystalline structures in them, are presented and analyzed.
Keywords: atomistic simulation, Monte Carlo method, tight-binding potential, metal nanocages, thermal effects, stability/instability, local density, crystalline phases.

Cherepovskaya A.A., Gafner S.L., Gafner Yu.Ya., Ryzhkova D.A.
Analysis of thermal stability of the internal structure of Ag-Cu nanoparticles – page 557
Abstract: Binary nanoparticles of the copper-silver alloy of are of great practical interest due to the possibility of fine-tuning their physical and chemical properties by changing the composition, size, shape and structure ofnanoparticles. The processes of formation of the internal structure of Ag-Cu nanoparticles with a diameter from 2.0 to 8.0 nm during their crystallization with three different rates of thermal energy dissipation were studied by the molecular dynamics method. The features of this process were found to be dependent on the target chemical composition of nanoparticles, their size and the intensity of the thermal energy dissipation. The actual appearance and structure of the studied nanoparticles were determined using OVITO and xmakemol visualizers. It was shown that as a result of crystallization from the melt of binary Ag-Cu nanoparticles, metastable states that are sufficiently stable at room temperature (300 K), and the stability of such states after annealing at a temperature of 600 K is also evaluated.
Keywords: binary alloys, copper, silver, nanoparticles, structure, crystallization, metastable states, computer modeling, strong coupling.

4. PHYSICAL AND CHEMICAL BASES OF NANOTECHNOLOGIES – page 565

Akhmedov A.K., Asvarov A.Sh., Murliev E.K., Shomakhov Z.V.
High-mobility transparent conductive layers based on indium oxide doped with tungsten – page 565
Abstract: Increasing the conductivity of transparent conductive layers by increasing the mobility of free charge carriers is one of the most important tasks of transparent electronics, since its solution contributes not only to the reduction of heat losses in the layers, but also to the expansion of the spectrum of the radiation used towards the near infrared region. Currently, work in this area is being carried out in some routes, one of which is the search for new layer’s compositions that allow reducing the amount of impurity introduced while simultaneously increasing the efficiency of its ionization. In this paper, the influence of the oxygen content in the working gas and the deposition temperature on the morphology, microstructure, electrical, and optical characteristics of thin layers deposited by high-frequency magnetron sputtering of an ceramic target based on In₂O₃ with the addition of 1 wt.% WO₃ was investigated. It was found that the maximum mobility (59 cm²/V٠s) and minimum specific resistance (7,8×10^–4 Ohm٠cm) are achieved in layers synthesized at 300°C in the pure argon atmosphere. For comparison, layers based on a solid solution of indium and tin oxides, widely used in the formation of transparent electrodes in various optoelectronic applications, were obtained under identical conditions. It was shown that layers based on indium oxide doped with tungsten retain acceptable transparency in a wide spectral range, up to 2000 nm, and are, therefore, preferable for use in devices operating in the near infrared range, for example, in solar energy converters or night vision devices.
Keywords: transparent electrode, indium oxide, doping, magnetron sputtering, transparency, electrical conductivity.

Akhmedov A.K., Asvarov A.Sh., Murliev E.K., Shomakhov Z.V.
Some features of localization of Al, Ga and In impurities in ZnO layers – page 575
Abstract: Reducing the cost of the materials and technologies used to form functional films is one of the most pressing issues in the rapidly developing transparent electronics industry. In this regard, ZnO-based films deposited by magnetron sputtering are of particular interest, being considered as a real alternative to more expensive indium oxide films when forming transparent electrodes in various optoelectronic applications. However, the choice of optimal film’s compositions and formation modes for each specific application is complicated by the lack of systematic comparative data on these systems obtained under identical conditions. In this work, ZnO films doped with Al, Ga, and In at a level of 1 to 20 at.% were obtained under identical conditions by the magnetron sputtering method. The dependence of the structure and electrical characteristics of ZnO films on the dopant content and deposition temperature was studied. It has been established that the key factors determining the behavior of an impurity in a ZnO matrix are its chemical activity, solubility in the matrix, the ionic radius of the impurity metal in a given coordination, and the electrical characteristics of additional oxide phases of the doping element formed at grain boundaries.
Keywords: thin film, magnetron sputtering, transparent electrode, zinc oxide, doping, carrier transport, microstructure, grain boundary.

Bibanaeva S.A., Skachkov V.M., Sabirzyanov N.A.
Sorption purification of solutions with synthetic zeolites – page 584
Abstract: The work is devoted to studying the possibility of using synthetic zeolites (nanodispersed hydroxyapatite and mechanically activated hydroxyapatite-zeolite mixture in a ratio of 1:1) as sorbents of chromium and nickel ions from the acidic aqueous solutions. The chemical qualitative and quantitative composition, morphology of the initial reagents and the obtained solutions were studied. It was found that the synthetic zeolite and the hydroxyapatite-zeolite mixture exhibit high sorption activity and sorption capacity with respect to chromium ions (the extraction degree of 99,96%), while nanodispersed hydroxyapatite allows obtaining the extraction degree of 98,73. As for the sorption of nickel from a solution, it was shown that the maximum extraction degree is achieved using the hydroxyapatite-zeolite sorbent (63,83%). The conducted studies allow us to recommend the obtained samples for use as sorbents for cleaning industrial waste solutions from toxic impurities, as well as for further studies with the aim of introducing it not only for the extraction of various ions from aqueous solutions, but also for use in various industries.
Keywords: purification, synthetic zeolite, hydroxyapatite, sorption, heavy metals, aluminosilicate, nickel, chromium.

Bolotov A.N., Novikova O.O.
On the nature of anomalously high value of yield stress of nanostructured magnetic fluid – page 592
Abstract: Based on magnetic fluids, new effective technical devices have been implemented, such as magnetic fluid bearings, seals, and dampers. The magnetic-viscous effect inherent in magnetic fluids can not only improve the properties of magnetic fluid units, but significantly complicate their operation after a long stop. This refers to the so-called «stop effect», which occurs due to an abnormally high limiting shear stress in a structured liquid. It is shown that, based on the existing ideas about the thixotropic properties of a magnetic fluid, it is not possible to convincingly explain the experimental value of the yield strength. Estimations according to the known formulas obtained for the chain model give a significantly underestimated value of the yield strength of a real magnetic fluid. A hypothesis is proposed according to which the rheological properties of the carrier medium change in the process of structure formation in the magnetic fluid under the action of compressive stresses created by a network of dispersed particles. Experiments have confirmed an increase in the density of the magnetic fluid in the magnetic field under the influence of such stresses. It can be assumed that high values of the yield strength are due to the presence of the intrinsic yield strength of the dispersion medium, which is in a quasi-solid state.
Keywords: magnetic fluid, yield point, dispersed particles, magnetic interaction, chain model.

Burtsev A.A., Kiselev A.V., Mikhalevsky V.A., Ionin V.V., Nevzorov A.A., Eliseev N.N., Lotin A.A.
Kinetics of laser-induced crystallization of GeTe and Ge2Sb2Te5 chalcogenide phase-change material thin films – page 603
Abstract: The paper presents the results of theoretical analysis of crystallization of GeTe and Ge₂Sb₂Te₅ thin films under the influence of pulse laser radiation. The phase transformations and the fraction of the crystalline phase was estimated on basis of the change of the probe optical reflection coefficient from the film sample surface. The formalism based on the Kolmogorov-Johnson-Mehl-Avrami theory was used to evaluate the kinetic behaviors of the phase transformation under the action of laser radiation. On the basis of experimental data of reflection changes during crystallization process of the researched materials, graphs were plotted and Avrami constants were determined. It is shown that GeTe exhibits a single step crystallization process associated with a high rate of nucleation and crystallite growth in all directions. The Ge₂Sb₂Te₅ alloy is characterized by a two-step crystallization process with a change in the Avrami constant due to the influence of many factors such as the film geometry, sputtering characteristics, etc. Such type of crystallization is explained by the predominance of the high-stochastic nucleation.
Keywords: laser-induced crystallization, phase transitions, chalcogenides, phase-change materials, thin films, kinetics.

Burtsev A.A., Mikhalevsky V.A., Nevzorov A.A., Kiselev A.V., Konnikova M.R., Ionin V.V., Eliseev N.N., Lotin A.A.
Synthesis of phase-change material Ge2Sb2Te5 nanoparticles by laser-induced forward transfer techniques – page 612
Abstract: Experimental results on the synthesis of nanoparticles of Ge₂Sb₂Te₅ phase-change material by the direct laser-induced transfer method are presented. Thin films obtained by the thermal vacuum deposition were used as a donor material and silicon wafers as an acceptor. The laser-induced forward transfer was carried out using the sub-nanosecond pulsed laser irradiation. The morphology, topology, and size of the obtained nanoparticles were analyzed by scanning electron microscopy. Structural studies were performed by Raman scattering. A quasi-uniform distribution of nanoparticles on the substrate and a quasi-uniform size distribution were achieved. It was shown that it is possible to achieve a nanoparticle diameter of less than 100 nm. Raman spectra show that the nanoparticles obtained are in the crystalline state. The results show the possibility of creating an element based on nanoparticles with a specific distribution in size as a technological alternative to devices based on thin films. The use of nanoparticles will make it possible to achieve the energy efficiency, greater flexibility, and smoothness of switching as well as to realize neuromorphic and stochastic computation.
Keywords: chalcogenides, phase-change materials, nanoparticles, nanoclusters, laser-induced forward transfer, phase transitions.

Devitsky O.V.
Pulsed laser deposition OF III-V semiconductor thin films: review – page 621
Abstract: This review highlights the latest advancements in pulsed laser deposition of III-V semiconductor thin films on various substrates. The pulsed laser deposition method is shown to be highly effective and distinct from other thin film deposition techniques due to its discrete nature. Epitaxial growth of III-V thin films is crucial for developing new optoelectronic devices. The review presents experimental data on how various pulsed laser deposition parameters affect the structural, optical, and electrical properties as well as the stoichiometry of binary and multicomponent III-V thin films. It is demonstrated that achieving the highest structural quality in III-V thin films requires using femtosecond and nanosecond lasers with wavelengths ranging from 248 nm to 532 nm, a pulse energy density of no more than 3 J/cm^², and substrate temperatures between 300 and 400°C. Additionally, the target material should be monolithic and have the highest possible density.
Keywords: pulsed laser deposition, thin films, III-V compounds, substrate temperature, energy density, stoichiometry.

Devitsky O.V.
Methods for reducing droplet formation density on the surface of thin semiconductor films by pulse laser deposition: review – page 631
Abstract: The review discusses the most effective methods for reducing droplet density on the surface of thin films during pulsed laser deposition. This review highlights pulsed laser deposition as a promising technique for producing thin films from a wide range of materials. However, a significant challenge to its industrial application is the formation of droplets on the thin film surface. The primary causes of the droplet formation are identified, and a classification of methods to reduce the droplet density during pulsed laser deposition is provided. Completely eliminating droplets without compromising the quality or altering the stoichiometric composition of the thin films is exceedingly difficult, and no researchers have achieved this to date. The most effective strategy for reducing the droplet density involves optimizing the pulsed laser deposition parameters for specific material groups. Techniques such as using a segmented crystalline target, periodically rotating it at a specific speed, and employing excimer lasers at the energy densities slightly above the ablation threshold have been shown to reduce the droplet density on the thin film surface to as low as 10³ cm^-2. The physical and chemical processes occurring on the target surface have the greatest impact on the droplet formation. Among active methods, high-speed filtration is the most effective, capable of reducing droplet density to approximately 2 ⋅ 10³ cm^-2.
Keywords: pulsed laser deposition, thin films, droplet density, high-speed filtration, segmented target, dual-pulse laser deposition, laser energy density.

Izmailov V.V., Novoselova M.V.
On the profile characteristics of technical surfaces as applied to nanoroughness – page 643
Abstract: The parameters of the structure of a technical surface at the nanoscale level, determined by the profile method, are considered. The possibility of applying the parameters determined in accordance with domestic and international standards for the roughness profile (microscale level) to the characteristics of the surface at the nanoscale level, which goes beyond the standards, is shown. This possibility is provided by the model of the profile of a technical surface that underlies modern standards as an implementation of a broadband random normal process. An experimental verification of the normality of the process was carried out by comparing the experimental values of the integral probability distribution function of the profile ordinates with theoretical values that obey the normal distribution. The experimentally obtained values of the nine most important parameters, as well as their some relationships between them, are presented, confirming the reliability of the surface profile model as a normal random process. The use of standard surface profile parameters ensures to avoid errors and misunderstandings associated with ambiguous interpretation of one or another parameter.
Keywords: surface structure, nanoroughness, profile method, profile parameters, normal random process.

Kiselev A.V., Mikhalevsky V.A., Nevzorov A.A., Burtsev A.A., Ionin V.V., Eliseev N.N., Lotin A.A.
Modelling of adaptive phase-shifting filter cells with optical control based on multilayer structures of phasechange materials – page 651
Abstract: The paper presents the results of modelling the phase shift of a passing optical beam caused by the formation of a layered structure in a controllable cell made of the phase-change material Ge₂Sb₂Te₅ induced by the controlling influence of pulsed laser radiation of short and ultrashort duration. The crystallization of a thin film of Ge₂Sb₂Te₅ is analyzed on the basis of the thermokinetic approach, taking into account the kinetic properties of the material, the energy and duration of the applied laser radiation, the amorphization of the upper layers of the film during rapid heating and the temperature dependence of the kinetic properties. Graphs of the thickness of the crystalline layer in the film material were plotted for each influencing pulsed radiation. From the data on the position of the crystalline layer, the phase shift of the transmitted optical radiation is calculated. Based on the modelling data of the investigated cell, a phase shifter can be constructed to transform an optical beam of arbitrary aperture. The proposed method of controlling the optical beam front by changing the structural state of a thin film can be very promising when accurate and fast tuning of the optical phase transparency is required.
Keywords: phase shift, optical filters, chalcogenides, phase change materials, thin films, crystallization.

Korolkov O.E., Misochenko A.A., Stolyarov V.V.
Electrostimulated plasticity of titanium under tension – page 658
Abstract: The paper confirms the possibility of electrical stimulation of plasticity, previously discovered in ultrafine-grained titanium. The regimes of pulsed current during tension have been experimentally determined, which make it possible to significantly increase the elongation to failure in commercially pure coarse-grained titanium Grade 4. It is shown that the introduction of single current pulses with an amplitude density of 300-400 A/mm² with a variable duration from 100 to 1000 μs and a duty cycle from 1000 to 10000 during tension helps to reduce the ultimate tensile strength from 845 to 750 MPa and simultaneously increase the elongation from 10 to 21%. Structural studies using optical microscopy have shown that tension accompanied current does not affect the average grain size, but leads to reducing large particles and a partial dissolution of small inclusions. The results of structural studies, temperature measurements and features of deformation behavior when the current is turned off confirm the predominantly athermal nature of the increase in plasticity.
Keywords: electroplastic effect, tension, pulsed current, titanium, deformation behavior, plasticity, microstructure, stress relaxation.

Kul’kov V.G., Kul’kova V.V.
Internal friction at grain boundaries in nanocrystalline material with pores – page 670
Abstract: A mathematical model of the internal friction in a polycrystalline material with the nanoscale grain size is considered. Their boundaries contain pores, both in the triple joints of the grains and between them. Under the influence of the alternating normal boundary stresses, flat sections of the boundary are periodically active sources and sinks for vacancies. Due to the presence of these flows, the mutual displacement of adjacent grains is carried out. Depending on temperature, the diffusion length of the vacancies is smaller or compared with the distance between the pores. In the graph of the dependence of the internal friction on temperature, there is a break between the rectilinear sections. From the position of the fracture, the average size of the flat sections of the border can be estimated. The effective activation energy of the process in these cases depends on temperature and differs twice. At temperatures when the concentration of thermal vacancies in the boundary exceeds the geometrically necessary value of the concentration of structural vacancies, the activation energy increases even more. The transition temperature to this value is determined by the degree of imbalance of the boundary structure.
Keywords: nanocrystalline material, grain boundaries, diffusion length, pores, vacancies, internal friction, activation energy.

Malashenko V.V.
Dynamic drag of dislocations in aged aluminum alloys under laser irradiation – page 679
Abstract: The above-barrier glide of dislocations under the action of laser pulses in aged aluminumиalloys containing nanoscale defects (Guinier-Preston zones) is theoretically analyzed. The problem is solved using a theory of dynamic interaction of defects. Analytical expressions for the dependence of the dynamic yield strength on the concentration of copper atoms and the dislocation density in the aged aluminum alloy has been obtained. The conditions for the occurrence of extrema of the functions describing the dependence of the dynamic yield strength of the aluminum alloy on the concentration of copper atoms and the dislocation density are analyzed. The analysis confirms the conclusions of the dynamic interaction of defects theory on the conditions for the occurrence of non-monotonic dependences of the mechanical properties of metals and alloys on the concentration of structural defects. The maximum occurs at the point where the main contribution to the formation of the spectral gap changes. The minimum is at the point where the main contribution to the dynamic drag of dislocations changes. It is shown that the nanoscale defects (Guinier-Preston zones) play an important role in the occurrence of two extrema of these dependences. The existence and position of the extrema are determined by the competition of the interaction of the moving dislocation with other dislocations of the ensemble, copper atoms and Guinier-Preston zones. Numerical estimates of the volume concentration of Guinier-Preston zones, at which the existence of two extrema is possible, areperformed. According to estimates, the concentration of Guinier-Preston zones is of 10²³-10²⁴ m^-3.
Keywords: high strain rate deformation, dislocations, Guinier-Preston zones, point defects, nanomaterials.

Polukhin V.A., Estemirova S.Kh.
Metal membranes for hydrogen purification: problems, trends and prospects of application – page 686
Abstract: The problems associated with the global warming due to greenhouse gas emissions from human activities are driving the search for new technologies to reduce CO₂ emissions from the fossil fuel combustion. Hydrogen is a clean and efficient energy carrier, so the hydrogen energy is considered as one of the strategic directions for the development of the energy security and sustainability. Although hydrogen can be produced by electrolysis of water, most of the hydrogen produced worldwide currently comes from steam reforming of natural gas, which must be purified to ultra-high purity for economic reasons. Traditional methods based on pressure swing absorption-desorption using cryogenic distillation are energy intensive, which motivates the development of new highly selective and energy efficient H₂ purification technologies. Such technologies include rapidly developing membrane technology, which at the moment has not yet reached the level required for its widespread industrial application. In this review article, we analyze the main aspects of current research in the field of hydrogen purification technology using dense metal membranes, with an emphasis on their technological stability due to the selection of their chemical composition (including multicomponent) and optimization of the structural state. We also considered the prospects for further development and use of this technology for economic needs.
Keywords: membrane gas separation, hydrogen purification, BCC structure, FCC structure, high- entropy alloys, amorphous alloys, solubility, hydrogen permeability, diffusion, thermal stability, brittleness.

Ryzhkova D.A., Cherepovskaya A.A.
Modification of perovskite and dye-sensitized solar cells with plasmonic nanoparticles – page 711
Abstract: Dye-sensitized solar cells and perovskite solar cells can operate under conditions of low and diffuse solar radiation. This makes them promising candidates for replacing the silicon-based photoconverters which dominate at the market. The efficiency of such devices is largely determined by the morphology of electron-conducting photoelectrodes. One of the strategies for increasing it is the embedding of Ag and Au nanoparticles into the photoelectrode layer. Due to the phenomenon of the surface plasmon resonance, they enhance the scattering of the supplied light and affect the mechanism of electron transfer to the conduction band of the semiconductor. This leads to an increase in the electric current generated by the solar cell. The present work examines the influence of a number of parameters of embedded nanoparticles on the efficiency of photoconverters, such as size, shape and dielectric environment. It is shown that the use of bimetallic compounds Ag-Au, Ag-Cu and heterogeneous structures of various types allows achieving a higher efficiency of solar cells compared to devices modified with monometallic nanoparticles.
Keywords: dye-sensitized solar cells, perovskite solar cells, nanoparticles, silver, gold, surface plasmon resonance, bimetallic nanoparticles, core-shell structure.

Solnyshkin A.V., Vostrov N.V., Gudkov S.I., Belov A.N.
Temperature evolution of dielectric characteristics of PVDF and P(VDF-TrFE) films produced by 4D printing – page 720
Abstract: In this work, films of polyvinylidene fluoride, copolymer of vinylidene fluoride and trifluoroethylene have been studied. The samples were made by direct ink writing technology. Some of the produced films were polarized in the corona discharge field. The dependences of the relative permittivity on temperature were studied for the films. The study showed that for polyvinylidene fluoride films, no maximum is observed in the dependences of the permittivity on temperature, since the assumed temperature of the ferroelectric phase transition is higher than the melting temperature. The maximum in the temperature dependence of permittivity for polarized copolymer of vinylidene fluoride and trifluoroethylene films is shifted by 10℃ toward higher temperatures compared to the maximum for non-polarized films. In this case, the permittivity of non-polarized films has higher values compared to the corresponding value for polarized samples. This is due to an increase in the proportion of the β-phase after polarization, as well as to the internal electric field caused by the space charge formed during the polarization process at the phase boundaries.
Keywords: ferroelectric polymer, additive technologies, 4D printing, 3D printing, phase transition, permittivity, Curie temperature.

Stolyarov V.V.
Size effects of friction in pure titanium – page 729
Abstract: The article is devoted to an experimental study of the tribological behavior without lubrication of commercial pure titanium under specific conditions close to fretting, which differs from traditional tests by the small amplitude and frequency of indenter movement. Tribological characteristics: wear and the friction coefficient at room and elevated temperatures of Grade 4 titanium are compared in the ultrafine-grained (grain size d_g = 0,45 μm) and coarse-grained state (d_g = 45 μm). It has been shown that at room temperature, reducing the grain size by two orders of magnitude increases wear and the friction coefficient. Reducing the displacement amplitude from 300 to 50 μm brings the friction conditions closer to fretting and reduces both wear and friction coefficient. An increase in temperature from room temperature to 350°C transforms the traditional type of wear into the formation of an oxide film and reduces the friction coefficient. The boundary conditions for the occurrence of fretting and their applicability to nanostructures are discussed.
Keywords: titanium, ultrafine-grained structure, wear, friction, fretting.

Fronya A.A., Sahakyan A.T.
Surface structuring of silicon wafers with low-frequency giant pulses YAG:ND laser – page 738
Abstract: Experimental results on the silicon wafers irradiation by a low-frequency giant nanosecond pulses neodymium-doped yttrium-aluminum garnet laser with a wavelength of 1,064 μm are presented. The pulse duration at the half-height was 170 ns, and the pulse repetition frequency was 2 Hz. The experiments were carried out for the cases of silicon wafers placements in air and in bidistilled water. For the case of irradiation in air, a nanostructured region with a uniform distribution of particles was succeeded to form on the surface of the silicon wafer. The exposure time was 2 minutes, which corresponded to 240 laser pulses. In this case, the particles were formed mainly from silicon dioxide as a result of the thermal oxidation during ablation in air. When the exposure time was doubled, this effect was not achieved, and destruction areas of wafer were formed. For the case of irradiation in bidistilled water within two and four minutes, the mechanical and thermal destructions prevail on the surface of the silicon wafer, which manifest themselves in cracking along the edges of the crystal structure and in the form of the surface solidified melted regions.
Keywords: laser radiation, nanosecond pulses, silicon, surface structuring, destruction, nanoparticles.

5. NANOCHEMISTRY – page 746

Blinov A.V., Pirogov M.A., Yasnaya M.A., Askerova A.S., Shevchenko I.M., Artyushin S.V.
Synthesis and investigation of nanoscale magnesium carbonate stabilized with hyaluronic acid – page 746
Abstract: As part of this work, the synthesis and study of nanoscale magnesium carbonate stabilized with hyaluronic acid was carried out. At the first stage, quantum chemical simulation of the interaction of magnesium carbonate nanoparticles with hyaluronic acid was carried out, as a result of which it was found that the addition of hyaluronic acid forms an energetically advantageous and chemically stable interaction. The most energetically advantageous (∆E = 462,410 kcal/mol) and chemically stable (n = 0,091 eV) is the interaction through a carboxyl group attached to C₆ of the glucuronic acid residue. The synthesis was carried out by mixing solutions of magnesium acetate and hyaluronic acid, adding a solution of ammonium carbonate drop by drop at a rate of 30 ml per minute, stirring for 10 minutes at 700-1000 rpm. Further, the obtained samples were centrifuged for 5 minutes at 3000 rpm in a five-fold repeat and dried at 110°C for 8 hours. The powders were examined by powder diffractometry, scanning electron microscopy and infrared spectroscopy. As a result of X-ray phase analysis, the phase composition of the obtained sample was determined: anhydrous magnesium carbonate, magnesium carbonate crystallohydrate, the mineral «Artinite». Scanning electron microscopy showed that the sample consists of rod-shaped particles with a length of 5 to 10 microns, consisting of nanoparticles with a diameter of 20 to 100 nm. The analysis of the infrared spectra of nanoscale magnesium carbonate stabilized with hyaluronic acid, hyaluronic acid and nanoscale magnesium carbonate without using a stabilizer showed that deformation plane oscillations of the O-H group are observed in the infrared spectrum of nanoscale magnesium carbonate stabilized withhyaluronic acid in the range from 1300 to 1400 cm^-1, which allows us to conclude that the interaction of nanosized magnesium carbonate with hyaluronic acid occurs through the hydroxyl group.
Keywords: nanoscale magnesium carbonate, hyaluronic acid, powder diffractometry, scanning electron microscopy, IR spectroscopy.

Blinova A.A., Gvozdenko A.A., Rehman Z.A., Blinov A.V., Taravanov M.A., Nazaretova E.D.
Development and optimization of the synthesis procedure of selenium nanoparticles stabilized by methylcellulose – page 758
Abstract: As a result of the work performed, a method for synthesizing selenium nanoparticles stabilized with methylcellulose was developed and optimized. Selenious acid was used as a selenium-containing precursor, ascorbic acid as a reducing agent, and methylcellulose as a stabilizer. A multifactorial experiment was conducted to optimize the method for synthesizing selenium nanoparticles stabilized with methylcellulose. It was found that for the synthesis of selenium nanoparticles with the smallest average hydrodynamic radius, the molar concentration of selenious acid in the solution should be in the range from 0,0036 to 0,1033 mol/l, the mass of methylcellulose – from 3,0 to 3,985 g, the molar concentration of ascorbic acid – from 1,52 to 2,12 mol/l. It is shown that pH of the medium, charge and concentration of sodium and barium ions do not affect the average hydrodynamic radius of selenium nanoparticles stabilized with methylcellulose. However, when exposed to iron ions, the radius increases from 150 to 270 nm. It is established that an increase in the concentration and charge of anions has a significant effect on the average hydrodynamic radius of selenium nanoparticles stabilized with methylcellulose. With an increase in the concentration of chlorine ions from 0,1 to 1 mol/l, an increase in the average hydrodynamic radius of particles occurred from 143 to 156 nm, with an increase in the concentration of sulfate ions from 0,1 to 1 mol/l, an increase in the average hydrodynamic radius of particles – from 165 to 6129 nm, with an increase in the concentration of phosphate ions from 0,1 to 1 mol/l, an increase in the average hydrodynamic radius of particles – from 149 to 17000 nm.
Keywords: selenium, nanoparticles, methylcellulose, average hydrodynamic radius, optimization.

Bogdanova E.A., Khonina T.G., Sabirzyanov N.A.
Investigation of transport properties of hydroxyapatite and its silicon-substituted derivatives – page 767
Abstract: The article discusses the possibility of practical application of hydroxyapatite and silicon-substituted hydroxyapatite as components of medicines, pharmaceutical compositions, and biomaterials, the use of which is based on the transdermal delivery route of the active substance. The specific surface area, degree of dispersion and transport properties (transmucose permeability) of hydroxyapatite and silicon-substituted hydroxyapatite were estimated using some modern physicochemical methods of analysis. Particular attention is paid to the joint use of the studied substances and silicon glycerolates as a conductor with pronounced transcutaneous, penetrating properties, contributing to the accumulation of locally applied drugs in biological membranes (skin, mucosa, etc.) without disturbing its structure. It is shown that the transport properties that determine the effectiveness of the action depend on physico-chemical characteristics of these substances being penetrated. Diffusion transfer and the ability to control the processes taking place can be used for optimal design of drugs for targeted delivery through the skin and mucous membranes.
Keywords: hydroxyapatite, siliconsubstituted hydroxyapatite; siliconglycerolatas; transmucosal permeability.

Bogdanova E.A., Skachkov V.M., Nefedova K.V.
Study of the possibility of obtaining composites based on nanoscale hydroxyapatite reinforced with titanium oxide and calcium fluoride – page 779
Abstract: The article discusses the possibility of obtaining a hardened composite material with a porous structure based on nanostructured hydroxyapatite (HAP) synthesized by precipitation from a solution. The new material by the mechanochemical synthesis of hydroxyapatite with aluminum, silicon, nickel, hafnium and titanium was obtained. The synthesized samples are certified using modern physical and chemical methods of analysis. The influence of the qualitative and quantitative composition of the composite on the sintering processes and the strength characteristics of the studied samples is shown. It has been experimentally established that the Ca₁₀(PO₄)₆(OH)₂ – 15%CaF₂-15%TiO_x. system is the most promising for the development of biocomposites based on it. Composite materials of this composition have a dense uniform structure with a high degree of crystallinity, with developed porosity, and are a promising material for further research in order to introduce it into medical practice. The possibility of practical application of the obtained composite material as a component of a bioactive coating is evaluated. A patent application has been filed for the developed composite material.
Keywords: hydroxyapatite, fluorapatite, titanium oxide, calcium fluoride, sintering, composite biomaterials, microhardness, bioactive coating.

Bui C.D., Nalimova S.S., Shomakhov Z.V., Guketlov A.M., Buzovkin S.S., Rybina A.A.
ZnO/Zn2SnO4 nanorod heterostructure coatings for effective detection of acetone – page 794
Abstract: Type II ZnO/Zn₂SnO₄ heterostructure was considered for gas sensor applications. ZnO nanorods surrounded by a Zn₂SnO₄ shell were grown on the surface of BI2 substrate with sputtered electrical contacts (sensor plat-form) by the hydrothermal synthesis method. Gas-sensitive properties were investigated on different gas analytes (isopropanol, ethanol, and acetone) using a combined laboratory setup allowing for resistivity response and electrical impedance spectroscopy measurements. At an operating temperature of 150°C, the sample showed optimum sensitivity to acetone (1000 ppm) and the R_a/R_g ratio reached a value of 11. The variation of the impedance plot based on the results of measurements in the presence of acetone vapors at an operating temperature of 200°C shows consistent changes. This operating temperature showed a clearer optimization compared to other studies where the sensor operating temperature ranged from 300 to 450°C. In addition, the energy band diagram of the ZnO/Zn₂SnO₄ heterostructure was presented and the acetone detection mechanism was discussed. The structure of the ZnO/Zn₂SnO₄ nanorods causes an improved response due to the chemisorption of oxygen on the surface of the Zn₂SnO₄ shells.
Keywords: zinc oxide, zinc stannate, hydrothermal method, gas sensor, acetone detection, ZnO/Zn2SnO4.

Gerk S.A., Golovanova O.A.
Influence of hyaluric acid on the structure of nanohydroxyapatite and morphological characteristics of their compositions – page 805
Abstract: Composites based on hydroxyapatite and natural biopolymers are promising materials for bone grafting. In this work, samples of hydroxyapatite were synthesized by chemical precipitation from aqueous solutions in the presence of high molecular weight hyaluronic acid (0,4-0,8 wt.%). The resulting powders are represented by carbonate-containing nanohydroxyapatite and contain 89-98 wt.% of polysaccharide. A correlation has been established between the content of hyaluronic acid in the mother solution and the crystal chemical, structural and morphological characteristics of the samples. It was revealed that, in comparison with the hydroxyapatite sample, in viscoelastic media of the polysaccharide, powders are formed that have a smaller parameter a of the hydroxyapatite crystal lattice, close in value to the stoichiometric phase. With an increase in the content of hyaluronic acid in the mother solution, the crystallinity, crystallite sizes and specific surface area of the composites decrease; their average value is 16 nm and 47 m²/g. Samples based on nanohydroxyapatite and polysaccharide consist of oval-lamellar agglomerated particles. At the maximum content of hyaluronic acid in the model solution, amorphized round conglomerates, dense in structure, are formed. The synthesized composites can be used in medical practice as osteoconductive implants, as well as to create nanoencapsulated drug delivery systems.
Keywords: nanohydroxyapatite, hyaluronic acid, composites, polymers; crystal chemical parameters, morphology.

Glazov I.E., Krut’ko V.K., Musskaya O.N., Kulak A.I.
Stabilization of amorphous calcium phosphate in the structure of hydroxyapatite during liquid-phase synthesis – page 815
Abstract: Amorphized hydroxyapatite with stabilized inclusions of amorphous calcium phosphate was obtained by a wet synthesis at pH 11. Reliable indicators of the presence of amorphous calcium phosphate in the hydroxyapatite structure includes: 1) peaks of α-tricalcium phosphate in the X-Ray Diffraction patterns after 800°C; 2) a pronounced exoeffect of crystallization of the amorphous phase at 600-850°C in the thermograms. Crystallization of amorphous calcium phosphate into α-tricalcium phosphate is inhibited by the effect of intercluster water (0,5 molecules per cluster). Under wet synthesis conditions, the key factor in stabilizing up to 16% of amorphous inclusions is a high supersaturation of the reaction medium, ensured by the mixing rate of reagent solutions of ~10^-1 mol/s. The high supersaturation of the reaction medium promotes the formation of a hydroxyapatite shell around the core of amorphous calcium phosphate. The hydroxyapatite shell provides stabilization of the amorphous phase toward interaction with the mother solution for 30 days and inhibits the allotropic (α→β)-tricalcium phosphate transition at 800°C.
Keywords: amorphous calcium phosphate, wet synthesis, hydroxyapatite, core-shell, biphasic calcium phosphates.

Golovanova O.A., Kiselev V.M.
Morphology of nanocrystalline structures of hydroxyapatite based on fractal analysis – page 826
Abstract: Currently, the global demand for orthopedic implants exceeds 6 million units per year and continues to increase. It is known that human bone is a composite material, the inorganic part of which is formed by calcium phosphates, mainly in the form of hydroxyapatite of non-stoichiometric composition. This fact determines the interest in studying the possibility of using hydroxyapatite-based materials for biomedical purposes, which are similar to the chemical composition of the bone and dental tissues and have high biocompatibility. Research in this area is necessary from both the fundamental perspective for expanding the scope of the method, and in view of development of new materials and studying biological fluids in health and pathology. The work shows that the presence of organic and inorganic additives in the synthesis of hydroxyapatite affects the composition and morphology of the crystals of the resulting compound. The results of analysis, presented in the form of diagrams, allow us to judge the inversely proportional relationship between the crystallization time and the value of the morphological dimension of the hydroxyapatite structures, regardless of the nature of the additive. The results obtained confirm the possibility of using morphological analysis to establish the patterns of formation of hydroxyapatite-based materials and to perform an express assessment of their properties (composition, morphology, degree of crystallinity, nature and concentration of impurities).
Keywords: crystallization, hydroxyapatite, modification, morphological dimension, structure, calcium phosphates, additives.

Golovanova O.A.
Synthesis of nanohydroxyapatite modified with lanthanum and cerium ions: composition and properties – page 837
Abstract: Lanthanide-doped hydroxyapatite nanoparticles can be used as luminescent labels and become an alternative to organic fluorophores, as they are more stable and have a longer service life. Such materials allow tissue studies in surgery, the bone engineering and tissue regeneration. Lanthanides are known to have a high affinity for hydroxyapatite. This is due to the fact that lanthanides have ionic radii close to that of the calcium ion which is associated with their biological activity. Rare earth elements inhibit the formation of osteoclast-like cells and the process of the bone resorption. At the same time, lanthanides have a biological effect on the body, as a result bacterial growth is suppressed and, at the same time, the structure of the outer cell membrane, responsible for cell permeability, changes. Substituted hydroxyapatites were synthesized with varying content of the lanthanum (III) and cerium (III) ions. The formation of substituted hydroxyapatite was proven by X-ray diffraction and infrared spectroscopy. The parameters of the crystal lattices of the synthesized phases were shown to change, indicating the replacement of calcium ions by rare earth element ions in the hydroxyapatite structure. The presence of rare earth element ions in solid phases was proven by inductively coupled plasma atomic emission spectroscopy. The study of the resorption of thesynthesized samples revealed that cation-substituted hydroxyapatites are less soluble than unmodified hydroxyapatite. Thus, lanthanum (III) and cerium (III) ions can inhibit and suppress the action of osteoclasts and thereby prevent the destruction of the bone tissue maintaining its integrity. Accordingly, the material based on hydroxyapatite dosed with rare earth element ions can have a positive effect when used in bone engineering.
Keywords: synthesis, hydroxyapatite, modification, bioactivity, structure, rare earth elements.

Doroshenko A.E., Krut’ko V.K., Musskaya O.N., Kulak A.I.
Electrochemical and biomimetic deposition of calcium phosphates on titanium alloys – page 848
Abstract: The presence of impurities of other metals in titanium alloys affects the composition of the oxide film after heat treatment: in addition to rutile, the VT 00 alloy contains Ti₆O oxide, which in the VT 1-0 and VT 6 alloys is transformed into Ti₃O oxide, which affects the corrosion resistance and mechanical strength. Calcium phosphate coatings containing brushite, calcite and apatite were obtained by electrochemical deposition on titanium plates at room temperature, pH 5, and a constant current density of 30 mA/cm² from a suspension electrolyte CaCO₃ / Ca(H₂PO₄)₂. A layer of amorphized apatite was applied to the coatings using the biomimetic method in a 3-fold concentrated model solution of Simulated Body Fluid to improve biocompatibility. After heat treatment at 800°C, calcium phosphate coatings obtained on titanium VT 00 have greater biocompatibility, but lower resorbability, due to the presence of a larger amount of crystalline hydroxyapatite in the coating.
Keywords: titanium alloys, calcium phosphate coatings, brushite, calcite, SBF model solution, amorphized apatite, hydroxyapatite.

Dyudyun O.A., Komarova A.A., Elbekyan K.S.
Obtaining fullerene dispersions and investigation of their physical and chemical properties – page 857
Abstract: Prospects for successful use of fullerenes in biology and medicine relate to the possibility of obtaining their non-toxic hydrophilic derivatives, which are able to participate in the metabolism occurring in a living organism. An effective solution to this problem is associated with creation of water-soluble molecular complexes, in which the fullerene molecule is enclosed in a larger water-soluble capsule. A new method for producing colloidal suspensions and aqueous dispersions of fullerenes based on vegetable oil and polyvinyl alcohol by ultrasonic dispersion in an Elmasonic S10H chamber has been proposed. Transmission spectra of the synthesized samples were recorded on a UNICO 2100 spectrophotometer. The hydrodynamic radius of particles was measured on a Photocor Compact-Z particle size analyzer. To create theoretical models, as well as carry out quantum chemical calculations, the 3D modeling program ArgusLab 4.0.1 was used. The structures of hydrogel films of fullerene dispersions were studied by scanning electron microscopy (MIRA-LMH microscope from Tescan).
Keywords: colloidal solutions of fullerenes, fullerene dispersions, ultrasonic dispersion, 3D modeling, physical and chemical analysis.

Zaritovskii A.N., Kotenko E.N., Grishchuk S.V., Glazunova V.A., Volkova G.K.
Studying catalytic synthesis of carbon nanostructures during microwave-assisted pyrolysis of cellulose – page 864
Abstract: One of the ways to develop methods for effective and economical synthesis of carbon nanostructures from the plant raw materials is to use the energy of the microwave electromagnetic field for pyrolytic transformations of biomass. Combining microwave irradiation and pyrolysis process is a new solution with several advantages that increase the efficiency of the biomass processing and determine the prospects of the microwave pyrolysis in obtaining carbon nanoproducts. In this work, the conditions for catalytic synthesis of carbon nanotubes through the microwave pyrolysis of cellulose, a major component of biomass, were studied. The objective of the present investigation is to evaluate the effect of a binary nickel-iron catalyst supported on a carbon substrate on synthesis of carbon nanostructures. This process involves the use of organic additives, such as glucose and thiourea, which are intended to prevent oxidative reactions in the system and maintain the activity of the catalyst. Experiments were carried out by treating the mixture of reagents with the microwave radiation with a frequency of 2450 MHz and a power of 1000 W for 10-12 minutes. The synthesis samples were characterized by X-ray phase analysis and transmission electron microscopy. In all experiments, the formation of multi-walled carbon nanotubes and few-layer graphene particles was observed. It was experimentally found that the used catalyst showed great activity in the microwave synthesis of carbon nanotubes in the presence of glucose.
Keywords: carbon nanotubes, cellulose, microwave pyrolysis, nickel-iron catalyst, glucose, thiourea.

Kartashynska E.S.
Description of complexation thermodynamic parameters for alkanes and polyaromatic hydrocarbons in the framework of semiempirical methods – page 873
Abstract: The paper presents a comparative analysis of quantum chemical semiempirical methods for calculation of the binding thermodynamic parameters for C_nH_2n+2 alkanes (n=6–14) and polyaromatic hydrocarbons of the coronene series as model structures of the graphene surface. Two types of orientation of alkane molecules are considered depending on the relative position of the C–C–C «zigzag» plane of alkanes within the polyaromatic hydrocarbons plane: parallel and perpendicular. The parallel arrangement of alkane molecules on the polyaromatic hydrocarbon surface is revealed to be more energetically advantageous than the perpendicular one. The enthalpy, entropy, and Gibbs energy of alkane formation and binding to polyaromatic hydrocarbons are calculated using the PM3, RM1, PM6-DH2, PM6-D3H4, and PM7 methods. It is shown that the first two methods are improper for describing the intermolecular C–H/π interactions in alkane – polyaromatic hydrocarbon systems, since the Gibbs binding energy estimated in them has positive values, which is inconsistent with the available literature data. The use of the PM6 method with DH2 correction for dispersion interactions and hydrogen bonds is optimal. The values of binding enthalpy in alkane – tricircumcoronene complexes calculated using PM6-DH2 and RM6-D3H4 methods are in good agreement with experimental data on the enthalpy of adsorption of alkanes on the graphite/graphene surface, as well as data from molecular dynamic modeling. However, according to the Gibbs binding energy in the considered alkane complexes with parallel and perpendicular orientation of alkanes on tricircumcoronene, only the PM6-DH2 method gives values that correspond in the best way to the available data on the energy preference of such complexes.
Keywords: alkanes, polyaromatic hydrocarbons, adsorption, enthalpy, absolute entropy, Gibbs binding energy, C–H/π interactions, semiempirical methods.

Klychkov N.A., Simakov V.V., Sinev I.V., Efanova V.V., Zakharevich A.M.
The effect of water vapor on the conductivity and response of gas-sensitive nanostructured ZnO layers to ethanol vapors at room temperature – page 891
Abstract: The paper presents the results of a study on the sensitivity of gas-sensing zinc oxide ZnO film nanostructures at room temperature. The aim of the research was to investigate the effect of ambient humidity on the conductivity of ZnO samples and their response to ethanol vapor in the presence of water vapor. It has been discovered that zinc oxide films are responsive to both water and ethanol vapor at room temperature, across a broad range of concentrations (5% to 50% saturated vapor). The study found that repeated exposure to water vapor can lead to changes in the conductivity of zinc oxide samples when they are exposed to dry air. Additionally, pre-annealing the samples at 400°C can help to replicate the concentration-dependent response of gas-sensitive structures to water vapor. Hysteresis was observed in the relationship between concentration and response to water vapor, in the range of 5% to 90% of the relative humidity. This can be explained by the capillary condensation of water vapor within the mesopores of zinc oxide layers. As the humidity of a gas sample containing ethanol increased, the response values and detection limit for ethanol decreased in the gas-air mixture for ZnO samples. Statistical analysis using the principal component method showed the potential for classifying dry and humid gas samples with ethanol vapor in air. Data processing was used to eliminate the influence of the background humidity on the calibration curve for gas-sensitive ZnO samples, demonstrating the effectiveness of this method.
Keywords: zinc oxide, sol-gel technology, semiconductor gas sensor, ethanol response, gas sensitivity, room temperatures, humidity effect.

Klychkov N.A., Simakov V.V., Sinev I.V.
The effect of deep surface acceptor states on the temperature-dependent conductivity of zinc oxide nanoparticles – page 906
Abstract: An experimental and theoretical study was conducted on the temperature dependence of the conductivity of zinc oxide (ZnO) layers in dry air and ethanol. The study found that the conductivity of ZnO depends non-linearly on temperature, and its type varies depending on experimental conditions. Scanning speed directly affects the type of the temperature dependence, with a local minimum in conductivity between 250±5°C at a scanning rate of 0,4°C/min. However, monotonic dependencies are observed at slower scanning rates, such as 30°C/min, and a mechanism is proposed to explain the effect of the scanning velocity on the type of dependency. This mechanism involves the process of the thermal activation of oxygen molecules to form atomic oxygen at adsorption sites. The key idea behind this mechanism is that atomic oxygen forms deeper acceptor levels on zinc oxide surfaces compared to molecular oxygen. At a high scanning rate, the relaxation time for filling the surface with adsorbed oxygen is significantly longer than the experimental time. Therefore, metastable «frozen» states of atomic forms of adsorbed oxygen appear on the surface of zinc oxide layers. As a result, metastable «frozen» states of adsorbed atoms appear on the surface of zinc oxide layers. Based on calculations using this model, we propose a method for reducing the number of nonequilibrium atomic oxygen states by heating samples in a reducing medium.
Keywords: zinc oxide, semiconductor gas sensor, gas sensitivity at room temperature, temperature dependence of conductivity, oxygen dissociation, surface acceptor, Schottky double barrier model.

Krut’ko V.K., Maslova L.Yu., Suchok V.A., Musskaya O.N., Kulak A.I.
Release of cisplatin from bioinert templates in mixture with hydroxyapatite – page 922
Abstract: The dynamics of cisplatin release and its mixture with hydroxyapatite from bioinert templates based on carbon felt and polyethylene were studied. Changing the polyethylene and carbon felt layer ratio in the templates influenced the volumetric concentration of cisplatin and the duration of its release. The diffusion of cisplatin from the samples was limited by the number of polyethylene layers. After crystallization at 800°C, the phase composition of hydroxyapatite-α is 65% hydroxyapatite and 35% α-tricalcium phosphate, and hydroxyapatite-αβ consists of 50% hydroxyapatite, 35% α- and 15% β-tricalcium phosphate. Long-term (44 days) release was observed in templates with 2-3 layers of carbon felt and 3-4 layers of polyethylene, and it was slowed when using mixtures with hydroxyapatite (58 days). The appending of hydroxyapatite/cisplatin mixtures into the template with varying amounts of hydroxyapatite phases and α-/β-tricalcium phosphates slowed the release of cisplatin by 14 days, totaling 58 days, due to the sorption and/or binding of cisplatin to calcium phosphates.
Keywords: cisplatin, hydroxyapatite, tricalcium phosphate, carbon felt, bioinert template, release.

Menshikov S.Yu., Malyshev A.N., Kurmacheva V.S., Fedorov S.A., Tonkushina M.O., Ostroushko A.A.
The effect of FeSO4, nanoscale silver and { Mo72Fe30} cluster on the oxidation of ethylene glycol by H2O2 – page 933
Abstract: The catalytic properties of FeSO₄, nanocluster iron-molybdenum polyoxometalate {Mo₇₂Fe₃₀} and nanoscale metallic silver in the liquid-phase oxidation of the ethylene glycol aqueous solutions by hydrogen peroxide were studied. O-phenylenediamine was added to the reaction mixtures obtained after oxidation to determine the oxidation products containing the aldehyde group. The polyoxometalate {Mo₇₂Fe₃₀} was synthesized by a well-known and widely used in practice two-step method. The colloidal silver solution was obtained using a technique based on the Turkevich method. According to the analysis carried out on a laser particle size analyzer, the majority of the silver particles have a size of about 2 nm. The analysis of unreacted ethylene glycol was carried out by GC-FID. According to the conversion of ethylene glycol, nanoscale metallic silver was found to have the highest activity at approximately the same percentage of catalysts in the initial reaction mixture. At the same time, with the addition of o-phenylenediamine, the presence of compounds with an aldehyde group, whose exit time from the chromatographic column is longer than that of the initial ethylene glycol, was noted among the oxidation products.
Keywords: polyoxometalate, keplerate, FeSO4, nanosized metallic argentum, catalytic properties, oxidation of ethandiole, H2O2.

Musskaya O.N., Krut’ko V.K., Glazov I.E., Krutsko E.N., Kulak A.I.
Liquid-phase synthesis of magnesium phosphates in the presence of gallic acid – page 942
Abstract: In aqueous solutions of magnesium chloride and sodium dihydrogen phosphate at Mg/P molar ratios of 1,0-1,5 and pH of 5-7 in the presence of gallic acid, crystalline hydrates of magnesium hydrophosphate (newberyte – MgHPO₄ꞏ3H₂O) and orthophosphate (Mg₃(PO₄)₂ꞏ22H₂O) were obtained, which after heating at 800°C transformed into pyrophosphates (Mg₂P₂O₇). X-ray phase and thermal analysis methods, as well as infared spectroscopy, showed that the presence of an organic additive in the liquid-phase synthesis of magnesium phosphates does not lead to a noticeable change in the phase composition of the reaction products. It was revealed that gallic acid affects the formation of the structure of crystalline hydrates depending on the Mg/P molar ratio. It was found that with prolonged maturation of the sediments (over 6 months), the size of the unit cell of magnesium phosphates decreases. The obtained magnesium phosphate powders modified with gallic acid exhibit redox activity and are promising for use in biomaterials as resorbable components with antioxidant properties.
Keywords: magnesium phosphates, newberite, magnesium pyrophosphate, gallic acid, liquid phase synthesis, redox activity, polyphenolic compounds.

Nagdalian A.A., Leontiev P.S., Golik A.B., Askerova A.S., Serov A.M., Tatov A.V.
Investigation of the process of polymer stabilization of mixed iron oxide with amylopectin – page 951
Abstract: In this work, samples of mixed nanoscale iron oxide stabilized with amylopectin were obtained by chemical precipitation in an aqueous medium. This compound has a wide range of applications in biomedical technologies, energy storage and conversion devices due to its supermagnetic properties. The microstructure was studied by scanning electron microscopy and the phase composition by diffractometric method, as well as by computer quantum chemical modeling of the interaction of amylopectin and mixed nanoscale iron oxide. During the study of the phase composition, it was found that the sample is a mixed iron oxide Fe₃O₄ with a cubic face-centered lattice and a spatial group Fd3m. Based on the analysis of the microstructure, it was found that the sample is formed from particles with a diameter of 24 to 54 nm.As a result of computer quantum chemical modeling, it was found that the interaction of iron oxide nanoparticles with amylopectin is energetically advantageous and chemically stable. The most likely interaction is through a hydroxyl group attached to the C₂ first A-bound glucopyranose residue, since optimal values of total energy (E = -3839.330 kcal/mol) and chemical hardness (η = 0.159 eV) are observed during this interaction.
Keywords: nanoparticles, co-deposition method, iron (III) oxide, scanning electron microscopy, stabilizer.

Rekh Yu.V., Bibanaeva S.A., Valova M.S., Skachkov V.M., Fedorova O.V., Sabirzyanov N.A.
Sorption of La3+ cations by zeolites from aqueous solutions – page 960
Abstract: It is shown that the sorption of lanthanum cations by synthetic aluminosilicate zeolite, unlike natural ones, increases both in acidic and neutral conditions by 4 times (from 8 to 26%) and 8 times (from 4 to 33%), and the sorption capacity increases by 3-8 times to 145 and 184 mg/g, respectively. A comparative analysis of the applicability of the adsorption of Langmuir, Freundlich, Temkin, Dubinin-Radushkevich models to describe experimental isotherms of adsorption of lanthanum cations on synthetic zeolite is made. It is shown that the Langmuir model is best suited in aqueous media (R² = 0,9996). This indicates that a homogeneous monolayer surface is formed as a result of sorption. Based on the pseudo-first, pseudo-second order models and the intraparticle diffusion model, an assumption is made about the ion-exchange nature of sorption. It has been shown that zeolites can almost quantitatively extract La³⁺ cations from aqueous solutions and are of interest as sorbents with a high sorption capacity.
Keywords: sorption, purification, sorption activity, synthetic zeolite, aluminosilicate, lanthanum, Langmuir model.

Ryashentsev D.S., Belenkov M.E., Kovalenko L.Y.
Structural varieties of 2D boron nitride – page 971
Abstract: Using the density functional theory method, geometric optimization of layered polymorphic varieties of boron nitride, in which atoms are located in three different structural positions, was carried out and their energy and electronic properties were determined. The structures of the new polymorphs consist of boron and nitrogen atoms in a sp²-hybridized state and were modeled from hexagonal boron nitride by introducing topological defects 4-6-8, 4-6-10, 4-8-10, 4-16 and 4-6-12. As a result of the analysis, the possibility of the existence of nine new structural varieties was established. However, during the geometric optimization process, three structures turned out to be unstable, which were transformed into more stable polymorphic varieties BN-L_4-8 and BN-L_4-6-8. The layer density of the considered polymorphic varieties varies from 0.651 to 0.727 g/cm².The sublimation energy values of the new structures range from 16,93 to 17,69 eV/(BN). The band gap varies from 3,20 to 4,03 eV. The relationships between the energy and structural parameters are determined.
Keywords: boron nitride, two-dimensional materials, polymorphism, ab initio calculations, crystal structure, band structure.

Sabanin K.I., Skachkov V.M., Medyankina I.S., Bogdanova E.A., Sabirzyanov N.A.
Investigation of the effect of titanium and zirconium oxides on the strength characteristics of nanoscale hydroxyapatite – page 981
Abstract: The article discusses the possibility of dispersion strengthening of nanostructured hydroxyapatite synthesized by precipitation from solution introducing reinforcing additives of non-stoichiometric titanium oxide and zirconium dioxide. The reinforced composite material: hydroxyapatite – non-stoichiometric titanium oxide – zirconium dioxide was obtained by mechanochemical synthesis of hydroxyapatite with doping components followed by annealing at 1000°C. The initial components and synthesized samples were certified using modern physicochemical methods of analysis: X-ray phase analysis, differential thermal analysis, scanning electron microscopy, surface area and porosity analysis, dispersion analysis. The influence of the qualitative and quantitative composition of the composite on the sintering processes and strength characteristics of the studied samples in a wide temperature range of 25-1200°C is shown. It has been experimentally established that the most promising system for developing biocomposites based on it ishydroxyapatite – 15% non-stoichiometric titanium oxide – 5% zirconium dioxide. Composite materials of this composition have a dense, uniform, strong structure with a high degree of crystallinity and a developed surface. They seem to be promising materials for further research with the aim of introducing it into medical practice.
Keywords: hydroxyapatite, titanium oxide, zirconium oxide, sintering, composite biomaterials, microhardness.

Sattorov M.Sh., Spivak Y.M., Kotcur Y.M., Kuznetsov A., Flisyuk E.V., Moshnikov V.A.
Spectroscopy of porous silicon nanoparticles impregnated with a drug maloben substance – page 995
Abstract: Using electrochemical anodic etching, porous silicon layers were formed with subsequent production of nanoparticles. The study of the nature of interaction of porous silicon nanoparticles with a new promising 4,4′-(propanediamido) sodium dibenzoate (malobene) substance was performed using infrared and Raman spectroscopy. It was revealed that during the incorporation process, an interaction occurs between the nanoparticle and maloben, during which the degree of influence of porous Si particles during joint scattering of light decreases, and the vibrational modes of the sodium 4,4′-(propanediamido) dibenzoate molecule become more intense. Characteristic absorption bands associated with the formation of chemical bonds by wave and Raman numbers were detected, and an interpretation of the obtained results from the point of view of the formation of the finished substance was proposed.
Keywords: porous silicon, nanostructured layer, nanoparticles, maloben, chemical bonds, infrared Fourier spectroscopy, Raman spectroscopy, scanning electron microscopy.

Skachkov V.M., Bogdanova E.A., Bibanaeva S.A., Shirokova A.G.
Development of a material based on hydroxyapatite and aluminosilicate zeolites with a binding agent for the formation of bioactive coatings – page 1004
Abstract: The hardened composite material with a porous structure was obtained by mechanochemical synthesis of nanostructured hydroxyapatite synthesized by precipitation from an aqueous solution with reinforcing additives of zirconium dioxide and silicic acid. Food gelatin is used as a binder. The influence of the phase composition on physico-chemical properties of coatings (adhesive strength, microhardness, specific surface area, microstructure) is estimated. It has been established that the use of composite material together with gelatin as a part of a bioactive coating makes it possible to increase its hardness and adhesive strength. A patent application has been filed for the developed bioactive coatings based on nanoscale hydroxyapatite and biogenic elements with a binding agent. The composition of the dry mixture based on hydroxyapatite has been developed, which ensures a long shelf life without negative consequences and creates simple transportation conditions. Dilution of the dry mixture with distilled water gives a suspension that is convenient to use for coating implants of any configuration.
Keywords: hydroxyapatite, composite materials, aluminosilicate zeolites, gelatin, collagen, biomaterial, bioactive coatings, adhesion.

Suprunchuk V.E., Kravtsov A.A., Tarala L.V., Medyanik E.V., Malyavin F.F., Lapin V.A., Bedrakov D.P.
Synthesis of yttrium aluminum garnet ceramic powder doped with ruthenium – page 1016
Abstract: In the course of the work, samples of ceramic powders of yttrium-aluminum garnet doped with ruthenium ions were obtained. The introduced amount of ruthenium was 5 and 10 wt.%, respectively. The annealing temperatures were 1150 and 1600°C. In the course of the work, changes in the morphology of ceramic powders of yttrium-aluminum garnet doped with ruthenium ions were considered using scanning electron microscopy. The elemental composition was studied using energy-dispersive spectroscopy. The phase composition was investigated by X-ray phase analysis. The specific surface area of the ceramic powder was estimated using the Brunauer-Emmett-Teller method. For the obtained samples, an increase in the specific surface area of the ceramic powder with a decrease in the quantitative content of ruthenium in the system was revealed. The presence of impurity phases was established for all samples. It was found that increasing the calcination temperature to 1600°C led to a decrease in the quantitative content of impurity phases, but did not lead to their complete elimination. The sample with the closest to a single-phase composition was obtained with a ruthenium content of no more than 5 wt.% in the material. The results obtained using differential thermal analysis showed that the ruthenium content in the amounts used does not affect the kinetics of phase transitions, as well as the kinetics of mass loss of the precursor powders.
Keywords: yttrium aluminum garnet, alloying, ceramic powder, differential thermal analysis, ruthenium.

Tonkushina M.O., Gagarin I.D., Sharadgah B.T.M.A.., Gavrilyuk V.R., Piunov K.A., Ostroushko A.A.
Formation of hybrid carriers based on albumin and polyoxometalate for targeted drug delivery – page 1025
Abstract: The use of proteins to create the targeted drug delivery systems is a promising approach in medicine and has many advantages. The formation of hybrid drug carriers based on proteins and polyoxometalates has a number of additional benefits. Polyoxometalates are able to bind both proteins and molecules of certain drugs to obtain water-soluble products without the use of toxic reagents and organic solvents. The regulation of the experimental conditions allows to control the size of the particles formed in solution. The gradual destruction of polyoxometalate {Mo₇₂Fe₃₀} at blood pH provides a pH-dependent mechanism for drug release from the carrier structure. In our research, we obtained bovine serum albumin associated with coordination complexes {Mo₇₂Fe₃₀}-doxorubicin and {Mo₇₂Fe₃₀}-tetracycline in aqueous solution. A decrease in the rate of the drug release in a phosphate buffer solution at pH 7.4 (blood pH) from the obtained materials compared to systems not containing albumin was observed. The data obtained in this study shed light on the formation patterns of multicomponent supramolecular systems, consisting of polyoxometalates, proteins, and drugs. The results indicate the possibility of creating hybrid carriers for targeted drug delivery based on polyoxometalates and albumin using non-covalent binding.
Keywords: {Mo72Fe30}, doxorubicin, tetracycline, albumin, targeted drug delivery, supramolecular systems.

Chupakhina T.I., Uporova A.M., Gyrdashova O.I., Buldakova L.Yu., Deeva Y.A., Baklanova I.V., Yanchenko M.Yu.
Solid Sr2Ti1-xMnxO4 (x = 0; 0,01; 0,025; 0,05; 0,1) solutions with K2NiF4 structure – page 1035
Abstract: Solid of Sr₂Ti_1-xMn_xO₄ (x = 0; 0.01; 0.025; 0.05; 0.1) solutions with Raddlesden-Popper structure (A_n+1B_nO3_n+1, n = 1, structural type K₂NiF₄) were obtained by a precursor technology. Formate complexes of the corresponding metals synthesized by an original method were used as precursors. The products of thermolysis of the obtained complexes with an organic ligand are isostructural single-phase samples, which crystallize as agglomerates with an average size of 1 μm. Using energy dispersive X-ray analysis, we established a uniform distribution in the agglomerates of Sr²⁺, Ti⁴⁺ and Mn⁴⁺. According to electron spin resonance and optical spectroscopy, manganese in titanium-oxygen polyhedra of Sr₂Ti_1-xMn_xO₄ is predominantly in oxidation degree 4⁺. Increasing the concentration of manganese in the solid solution composition effectively narrows the forbidden band width of strontium titanate from 3.5 eV to 2.5 eV for Sr₂Ti_0,9Mn_0,1O₄. The catalytic properties Sr₂Ti_1-xMn_xO₄ were analyzed in the oxidation reaction of hydroquinone under irradiation of its aqueous solutions in the ultraviolet and visible spectral ranges. Under the described conditions, all photocatalysts showed a high rate of photooxidation. It was found that the photocatalytic activity of Sr₂Ti_1-xMn_xO₄ in 3 consecutive cycles of photooxidation under infrared stimulation exceeds the commercial catalyst Degussa P25 by 4 times.
Keywords: layered wide-gap semiconductors. perovskite, strontium titanate, formate synthesis, photocatalysis, voltammetry. electron microscopy. electron microscopy.

Shirokova A.G., Bibanaeva S.A., Bogdanova E.A., Skachkov V.M., Koryakova O.V.
Study of the physico-chemical properties of composites obtained by mechanochemical synthesis of nanoscale hydroxyapatite and synthetic zeolites – page 1046
Abstract: In this article, the features of synthesis and physicochemical properties of a composite material based on precipitated hydroxyapatite and synthetic aluminosilicate zeolites are investigated. Using modern methods of analysis, both the obtained composite material and individual components included in its composition are certified. The material was synthesized by mixing with simultaneous grinding in a vibration mill of synthetic zeolite and hydroxyapatite, followed by annealing of the resulting mixture. The characteristics of the initial aluminosilicate zeolites and hydroxyapatite were clarified by infared spectroscopy, their interaction during mechanochemical synthesis and subsequent heat treatment of composites obtained on their basis was assessed. X-ray phase analysis of the initial synthetic zeolites indicates the loss of adsorbed and crystallization water and decomposition to complex aluminosilicate oxides of calcium and sodium during heat treatment at 1000 °C. It was also found that although precipitated hydroxyapatite is structurally unstable and its phase composition depends on temperature, the behavior of the composite material obtained on its basis differs significantly during high-temperature treatment. It was proven that thermal annealing of the composite obtained by mechanosynthesis during heat treatment at 1000 °C does not lead to chemical modification of the hydroxyapatite structure and the formation of a new compound due to the introduction of zeolite. Differential thermal analysis showed an increase in the stability of the composite material relative to its individual components. The morphology of the original materials and those subjected to heat treatment was studied using scanning electron microscopy; a change in morphology during sintering was shown. Along with the study of the thermal stability of the materials, an assessment of the linear shrinkage of the samples and their microhardness was carried out. The conducted comprehensive studies made it possible to recommend composites based on precipitated hydroxyapatite, containing 15 wt.% aluminosilicate zeolites in their composition, as promising materials for further study, possessing the best functional characteristics, including strength.
Keywords: synthetic zeolite, hydroxyapatite, infrared spectroscopy, X-ray phase analysis, differential thermal analysis, composite material.

Shomakhov Z.V., Nalimova S.S., Zyryanova O.D., Kondratev V.M., Kalazhokov Z.Kh., Bui C.D., Moshnikov V.A.
Gas sensitivity of WOx/WS2 nanocomposites at room temperature under ultraviolet irradiation – page 1060
Abstract: Currently, semiconductor gas sensors are of interest for various applications, including industry, medicine and environmental monitoring. One of the most important tasks in the sensor technology is to reduce the operating temperature of devices. In this paper, it is proposed to use WO_x/WS₂ nanostructures obtained by a hydrothermal method to solve this problem. The morphology, structure, and composition of the developed nanostructures were studied using scanning electron microscopy, reflected electron diffraction and X-ray photoelectron spectroscopy. It is shown that the nanostructures are formed by 1D and 2D nanoobjects with an average length of 200 nm and are nanocomposites consisting of tungsten oxide WO_x and tungsten disulfide WS₂. The study of sensory properties when exposed to isopropanol, ethanol and acetone vapors at room temperature was carried out. A reversible change in resistance is demonstrated when these gases appear in the atmosphere. Additionally, exposure to ultraviolet radiation during the measurement process leads to an increase in the response value and speed of the sensor layers in the case of interaction with isopropanol and ethanol vapors.
Keywords: gas sensors, room temperature, nanostructures, tungsten oxide, tungsten disulfide, nanocomposites.

Shostak N.A.
Features of determining the parameters of crystal lattice of ice-like associates of water molecules during hydrate formation – page 1071
Abstract: This article describes the features of determining the enthalpy characteristics of the hydrate formation process. Aspects of forming hydrate structures from hydrate-forming agent molecules and water are described. It is shown that the processes of the hydrate formation and dissociation have different natures, which are determined by the interaction of the hydrate former with water in one phase state or another: hydrate former – solid phase of water – ice, hydrate former – liquid phase of water, hydrate former in a critical (pseudocritical) state – liquid phase of water. The dependence of the water crystallization temperature on the pressure and nature of the hydrate former is analyzed. The energy processes occurring during the formation of clusters and unit cells of the crystal lattices of hydrate structures due to the release and absorption of the thermal energy are described. Dependences are proposed for calculating the heat of formation of the crystal lattice from ice-like associates of water molecules. It is shown that the process of restructuring the ice lattice into a hydrate lattice can be both exothermic and endothermic.
Keywords: cluster, crystal lattice, hydrate generator, hydrate formation, hydrate structure, ice-like associates, heat of formation.

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1. EXPERIMENTAL STUDIES OF NANOPARTICLES, NANOSYSTEMS, AND NANOMATERIALS – page 8

Alemasova N.V., Bugorskaya D.I., Burkhovetskii V.V., Volkova G.K., Glazunova V.A., Zelenskii M.Yu., Savoskin M.V.
Graphite oxide: peculiarities of investigation of this material by physical methods – page 8
Abstract: It is shown by physical methods that the preliminary preparation of samples affects the structure and properties of graphite oxide and partially reduced graphite oxide. The graphite oxide drying technique as the last synthesis stage determines its morphology and structural properties. At drying by sublimation method, the state of graphite oxide in aqueous suspension before the beginning of the process of self-ordering of its sheets is fixed, the data of X-ray diffraction analysis testifies its X-ray amorphous state, the dried graphite oxide appearance is a light yellow powder. Drying of graphite oxide aqueous suspensions at temperatures above room temperature is accompanied by the ordering of the graphite oxide structure under the action of the surface tension and Van der Waals orces with the dark brown film formation. It is shown by scanning and transmission microscopy methods that the method of separation of partially reduced graphite oxide from glass substrates, on which the product is dried, can lead to the formation of wrinkled or roll-shaped structures. When graphite oxide is examined by transmission electron microscopy, even a short exposure to ultrasound (used in the conventional method of depositing the material on a copper grid prior to examination) results in wrinkling and partial curling of the edges of graphite oxide nanoparticles. Mechanical grinding of graphite oxide leads to disordered graphite oxide structure and to the interplanar spacing increase.
Keywords: graphite oxide, structure, surface morphology, scanning electron microscopy, transmission electron microscopy, X-ray diffraction analysis.

Anofriev V.A., Antonov A.S., Ivanov D.V., Semenova E.M., Ivanova A.I., Tretiakov S.A., Afanasiev M.S., Sdobnyakov N.Yu.
Formation pattern of fractal relief for nanosized molybdenum films – page 17
Abstract: Some patterns of formation of the fractal relief of nanosized molybdenum films on the mica surface are considered using the atomic force microscopy. The tools and techniques for postprocessing and analyzing 2D images acquired through this specific research methodology have been thoroughly investigated. The significance of the contributions of errors and uncertainties to the final outcome of the acquired data is discussed. Additionally, a threshold detection method was applied to analyze the fractal dimension, allowing for the identification of areas of interest and exclusion of noise components, as well as regions not having scientific significance. The fractal dimension of the obtained agglomerates was determined at various scales, ranging from 0,5 to 3 µm. The next value D_c = 2,19 and D_c = 2,45 were obtained for the original images; D_c = 2,13 and D_c = 2,45, respectively, for the images processed using the threshold detection method. The obtained data provide prospects for further research and development of novel methods for synthesizing materials with specific properties.
Keywords: atomic force microscopy, magnetron sputtering, fractal dimension, molybdenum films, software.

Bernatskii D.P., Pavlov V.G.
Determining the evaporation energies of alkali and alkaline earth metal atoms using field desorption – page 32
Abstract: The desorption of cesium and barium atoms from a quasi-spherical nanostructured surface of a field emitter has been studied using the method of field desorption microscopy. The dependences of the desorbing electric field strength on the degree of cesium and barium coating of the rhenium and tungsten field emitter at migration equilibrium are obtained. Migration equilibrium occurs at a certain emitter temperature when, due to the surface diffusion, the concentration of adsorbate is redistributed on various surface areas depending on the local heat of evaporation of adatoms from these areas. It is shown that when the migration equilibrium condition is met on the nanostructured surface of the field emitter, on which there are flat low-index crystal faces with different output work, the desorption has an avalanche-like character with the removal of the entire adsorbate. This behavior of the field desorption is characteristic of atoms of alkaline and alkaline earth metals, associated with a sharper increase in the work function compared with an increase in the evaporation energy of the atom with a decrease in the adsorbate concentration. As a result, the ion desorption energy decreases with an avalanche-like increase in the desorption rate. Taking into account the same desorbing field on all parts of the surface, which follows from the characteristics of Fowler Nordheim, the heat of evaporation of adsorbate atoms on different parts of the surface with different work function is determined within the framework of the image forces model for field desorption.
Keywords: field desorption microscopy, atom evaporation energy, field emitter, rhenium, tungsten, alkaline and alkaline earth metals, migration equilibrium.

Bernatskii D.P., Pavlov V.G.
Field desorption of caesium and barium from graphen nanoclueters on the iridium surfaces – page 40
Abstract: The features of the field desorption of caesium and barium from the surface of an iridium tip with two-dimensional graphene nanoclusters on the surface are investigated. Both adsorbates are located both on the surface of iridium and carbon clusters, and in the intercalated state under the graphene film in the close packed planes of the iridium crystal. Field desorption proceeds in different ways. With an increase in the intensity of the applied electric field, the pulse removal of the adsorbate from the surface occurs. With further strengthening of the field in the case of caesium, desorption of adsorbate atoms from the intercalated state occurs. Caesium atoms come out from under the film, diffuse onto the surface of the cluster and are desorbed in the ion form. Barium atoms remain under the graphene film until the cluster is destroyed. The difference in the mechanisms of field desorption from graphene clusters is explained by the presence of a second electron on the valence shell of alkali metal atoms, which provides a chemical bond between the adsorbed atoms and the substrate. The only valence electron of alkali metal atoms during adsorption goes into the metal, and provides an electrostatic bond of the adsorbate with the substrate and electrostatic repulsion of the adatoms among themselves.
Keywords: field desorption, clusters, carbon, iridium, caesium, barium.

Bobreva L.A., Sidorov N.V., Palatnikov M.N., Gosteva A.N.
Investigation of the structural features of LiNbO₃:Gd (0.002-0.26 wt.%) crystals by IR absorption spectra in the region of valence vibrations of hydrogen bonds – page 46
Abstract: Nonlinearly optical single crystals LiNbO₃:Gd (0.001-0.26 wt.%) were grown by theCzochralskii method using the technology of direct doping charge of congruent composition. The defect structure of crystals in the region of valence vibrations of hydrogen bonds was studied by IR absorption spectroscopy. It was found that in the region of small concentrations of the doping impurity gadolinium on the IR spectrum there is a decrease in the widths of absorption bands. The gadolinium impurity with the concentration of 0.26 wt.% leads to a significant deformation of the oxygen octahedron due to the large ionic radius of the gadolinium cation and an increase in the O-O length. A new absorption band at 3488 cm^-1 corresponding to the V_Li-OH complex defect is registered on the IR spectrum. The calculation of the volume concentration of OH-groups showed the lowest value for LiNbO_3congr crystal and the highest for LiNbO₃:Gd(0.005 wt.%), which is related to the process of doping impurity entring into the structure and the increase in the number of point defect centers V_Li necessary to compensate the structural defect Gd_Li²⁺.
Keywords: lithium niobate, defects, IR spectroscopy, hydrogen bonds, complex defects.

Bobreva L.A., Sidorov N.V., Palatnikov M.N., Pyatyshev A.Yu.
Features of the localization of dopping cations Tb³⁺ in a LiNbO₃ crystal in the concentration range 0,1-2,21 wt.% – page 55
Abstract: LiNbO₃:Tb (0,1 wt.%), LiNbO₃:Tb (0,48 wt.%), and LiNbO₃:Tb (2,21 wt.%) crystals were studied by the infrared absorption spectroscopy in the area of valence vibrations of OH- -groups. These crystals were grown by Czochralski method employing direct alloying of blend of the congruent composition. It was found that when the concentration of point defect centers of the cationic sublattice V_Li was higher, than the concentration of impurity point defects Tb_Li, an absorption band with the frequency of 3487cm^-1  was registered in the IR spectrum. This absorption band is associated with the violation of stoichiometry and the formation of a complex defect (V_Li – OН) in the LiNbO₃:Tb (0,1 wt.%), and LiNbO₃:Tb (0,48 wt.%) crystals. A further increase in the concentration of the alloying impurity leads to a change in the O-O bond length, which affects the OH-bond length and the appearance of a new absorption band with a frequency of 3493 cm^-1, which corresponds to the complex defect (Tb_Li – OН) in the LiNbO₃ crystal. Due to non-uniform admixture in the LiNbO₃:Tb crystal, clusters are formed to which the absorption bands with frequencies in the range of from 3100-3403 cm^-1 to 3510-3580 cm^-1 in the spectrum.
Keywords: single crystal, lithium niobate, rare-earth ion, valence group vibrations, complex defects.

Bolshakova N.N., Druginina N.Yu., Ivanova A.I., Ivanov D.A., Semenova E.M.
Hysteresis properties of PIN-PMN-PT single-crystal solid solutions – page 64
Abstract: The paper presents the results of a study of hysteresis properties based on analysis of dielectric hysteresis loops and temperature dependences of switchable polarization for solid solutions 24% Pb(In_1/2Nb_1/2)O₃ – 49% Pb(Mg_1/3Nb_2/3)O₃ – 27% PbTiO₃ solutions. It follows from the experiment that at T = 293 K and strengths of the repolarizing field E = (140-301)·10³ V·m^-1, only partial switching of the crystal occurs. Saturated dielectric hysteresis loops of crystals are observed in a field of 271·10³ V·m^-1 in two temperature ranges 373-383 K and 437-440 K. The temperature dependences of the permittivity and switchable polarization have two anomalies, the first of which correspond to the region of the phase transition of the crystal from the ferroelectric rhombohedral phase to the tetragonal one. At a temperature of about 450 K, the crystal passes into the paraelectric state. Electron microscopic studies of the PIN-PMN-PT crystal structure show that various surface areas contain inhomogeneities that differ in the compositional contrast from the matrix represented by chemical elements, the main mass percentage of which is oxygen and lead. The elemental composition of heterogeneities also includes titanium.
Keywords: single crystal solid solution, hysteresis, switching processes, permittivity, phase transition.

Bukreev A.P., Muratova E.N., Moshnikov V.A.
Film irradiation of perovskite structures with charged particles – page 75
Abstract: Hybrid halide perovskites of the ABX₃ composition are promising materials for use in optoelectronics and photovoltaics. To enhance the efficiency of structures based on perovskite, simulating the influence of the environment on the structures in laboratory conditions, irradiating them with various charged particles, has become a relevant task. This study explores possible irradiation methods for films with perovskite structures using various charged particles, such as alpha and gamma particles, protons, and electrons. Additionally, the impact of these processes on the properties and application domains of such structures is assessed. The research results showed that films based on perovskites (for example, CsPbBr₃) have a very fast response (τ ∼5 ns) to irradiation with both alpha particles (with energy of ∼5 MeV) and protons. At the same time, they have the ability to fully restore to the initial conditions in a few hundred milliseconds after the cessation of irradiation. It has been shown that organic-inorganic hybrid perovskites are more sensitive to the action of an electron beam than inorganic onesAn increase in the dose of gamma irradiation leads to a decrease in the band gap (from 2,35 to 2,14 eV), a shift in the photoluminescence peak towards longer wavelengths and a decrease in the resistance of the grain boundaries. The effect of the gamma radiation dose on properties makes perovskite thin films very useful as sensor materials.
Keywords: perovskites, irradiation, charged particles, solar energy, photoluminescence, ion beams, detectors.

Efremov I.N., Masloboeva S.M., Biryukova I.V., Teplyakova N.A., Palatnikov M.N.
Investigation of acoustic, optical and photorefractive properties of multicrystals of lithium niobate doped with zinc in the area of concentrations of 5,38-9,0 mol.% Zn – page 85
Abstract: Obtaining optical materials based on lithium niobate with controlled optical properties is animportant task of  modern materials science. To date the problem of obtaining heavily doped LiNbO₃ crystals of optical quality with a macroscopically uniform impurity distribution has not been solved. In this work a comparative analysis of studies of the acoustic, optical and photorefractive properties of LiNbO₃:Zn lithium niobate single crystals obtained by direct and homogeneous doping from melts with concentrations of 5,38-9,0 mol% Zn has been carried out. The following methods have been used: piezoacoustics, photoinduced light scattering and laser conoscopy. The values of the static piezoelectric modulus have been determined. According to these values, all crystals are single-domain. Studies of crystals have confirmed the absence of a photorefractive effect in them. It was established that LiNbO₃:Zn crystals grown on the basis of the method of homogeneous doping with concentrations in the melt of 6,8-9,0 mol% Zn are characterized by the highest structural and optical uniformity. This is of interest for the technology of growing large zinc-doped lithium niobate crystals by the Czochralski method.
Keywords: lithium niobate, zinc doping, single crystal, static piezoelectric module, photoinduced light scattering, laser conoscopy, optical uniformity.

Zigert A.D., Dunaeva G.G., Kuz`min N.B., Semenova E.M., Sdobnyakov N.Yu.
The fractal dimension behaviour of the domain patterns in ferrite-garnet films – page 98
Abstract: In this work, using a set of experimental techniques and specialized software, we studied bismuth-containing ferrite garnet films of various thicknesses and with different stoichiometric compositions grown on gadolinium gallium garnet substrates. The limiting magnetic hysteresis loops for defective and defect-free sections of films were obtained using the optical magnetometry method. The field dependences of the fractal dimension of magneto-optical images were also obtained. For various compositions and thicknesses of bismuth-containing ferrite-garnet films, ranges of changes in the fractal dimension were obtained. The fractal dimension was determined by the counting cube method. The mutual behavior of the field dependences of the fractal dimension and the first derivative of magnetization with respect to the field dM(H)/dH is analyzed. The characteristic features of the behavior of the first derivative of magnetization with respect to the field dM(H)/dH with a change in the film thickness, as well as for defective and defect-free sections of films, have been established.
Keywords: magnetic films, ferrite garnets, bulk defects, domain structure, fractal dimension, dM(H)/dH dependence.

Ivanov V.V., Malyshkina O.V., Kislova I.L., Ivanova A.I., Solnyshkin A.V.
Structural features and dielectric response of barium-strontium titanate ceramics – page 108
Abstract: In this work, we carried out a comparative study of the surface structure of bariumstrontium titanate Ba_1-xSr_xTiO₃ ceramics of various compositions (x = 0,1; 0,2; 0,25; 0,3; 0,4 and 0,5) and the dielectric characteristics of samples in a wide temperature range. It has been found that with increasing the strontium content, a decrease in the density of ceramic samples is observed. An increase in the strontium concentration in the composition of the ceramics under study leads to a reduction in the average grain size by an order of magnitude, and fine grains from 2 μm to 200 nm. For all ceramic samples of barium-strontium titanate, there is a deviation of the elemental composition from the stoichiometric at the nanoscale. The closest to the stoichiometric composition in terms of the molar content of elements is the composition of the Ba0_,75Sr_0,25TiO₃ samples. It was found that the samples of this composition have the highest value of the permittivity at room temperature. Temperature studies of the dielectric permittivity showed the existence of two maxima: at a temperature of 130°C, corresponding to the Curie temperature of pure barium titanate ceramics, and at lower temperatures in the range from 10 to 100°C, the second depends on the strontium content. The low-temperature maximum for the ε value corresponds to the diffuse transition of the solid solution Ba_1-xSr_xTiO₃, whose relaxor properties are confirmed by deviation of the temperature dependence from the Curie–Weiss law. The samples of Ba_0,75Sr_0,25TiO₃ composition have the most pronounced relaxor behavior.
Keywords: piezoelectric ceramics, barium– strontium titanate, lead-free materials, grain structure, permittivity.

Klychkov N.A., Simakov V.V., Sinev I.S.
Temperature dependence of Cu:SnO₂ film conductivity in air medium – page 119
Abstract: Temperature conductivity studies of films based on Cu:SnO₂ made by magnetron sputtering of the mixed target CuO/SnO₂ have been carried out. Temperature conductivity dependencies were substantially nonlinear. It was found that the local conductivity minimum was observed near the temperature of 330°C. To explain the results, a mathematical model is proposed of oxygen adsorption in various forms on the surface of wide-bandgap semiconductors. It was assumed that oxygen particle adsorption resulted in energy levels of the acceptor type localized near the surface of the semiconductor. The simulation carried out within the proposed model showed qualitative and quantitative consistency of the calculation results and experimental data of the temperature dependence of conductivity of the formed gas-sensitive Cu:SnO₂ layers in oxygen-containing atmosphere. An analysis of experimental temperature dependence showed that the local conductivity minimum is due to the process of dissociation of oxygen particles adsorbed in molecular form. The desorption energies of each form of adsorbed oxygen and the depth of their surface acceptor level are assessed.
Keywords: temperature dependence of conductivity, oxygen dissociation, tin dioxide, gas sensitivity model.

Kozodaev D.A., Gagarina A.Yu., Spivak Yu.M., Moshnikov V.A.
Structures on heteroepitaxial layers of PbTe(111)-ON-Si with stepped submicron surface relief – page 127
Abstract: A metrological stepped surface with atomically smooth edges, the heights of which have a calibrated size that is a multiple of the height of one monolayer, was obtained by using the example of epitaxial layers of lead telluride with a sublayer of calcium fluoride on (111) single-crystalline silicon substrate. The morphology of the relief was studied using atomic force microscopy. An assessment was made of the stepped relief resulting from the occurrence of mechanical stresses at the «epitaxial layer-substrate» interface. It has been established that the side walls of the steps are cut along crystallographic planes belonging to the {100} set and the walls of the steps are inclined at angles of 54,7° and 144,7° to the plane of the base of the test sample. Recommendations are proposed for the use of calibration samples for a series of epitaxial layers of lead telluride to evaluate the instrumental function of probes.
Keywords: scanning probe microscopy, atomic force microscopy, lead chalcogenides, nanomaterials, test sample.

Korolkov O.E., Stolyarov V.V.
Stress relaxation under tension by accompanyed current in ultrafine-grain titanium – page 135
Abstract: The article studies the effect of stress relaxation caused by strain stops and pulsed current on the tensile deformation behavior of Grade 4 ultrafine-grained titanium. The samples were deformed in the following modes: without current; continuously with current; with periodic current supply, periodic current supply during stops of strain. The microhardness of the working zone of the tested specimens was studied. Fracture studies of the failure zone were carried out. It is shown that, as a result of the continuous introduction of current during tension, the flow stresses decrease, and the elongation to failure increases. Periodic introduction of current, accompanied by strain stops, leads to a maximum increase in the relative elongation to failure due to stress relaxation. The relaxation effect of the pulsed current is manifested in a decrease in microhardness and the transition of the fracture type from a dimple-cup fracture to a predominantly dimple fracture.
Keywords: stress relaxation, tension, titanium, nanostructure, electroplastic effect, pulsed current, microhardness, fractography.

Kramynin S.P., Zobov E.M., Zobov M.E.
On the possibility of decomposition of complex photoluminescence spectra – page 148
Abstract: A method is proposed for decomposing the integrated photoluminescence spectrum into components based on the analysis of an identifier, which is the ratio of the first and second derivatives of the experimental data. The question of the limits of applicability of this method of decomposition of a complex photoluminescence spectrum has been studied in this paper. The definition of the sensitivity of the method is given on the example of an integral spectrum formed by two Gaussians. The evolution of the dependence of the used identifier on the wavelength is shown with a change in the distance between the maxima of the elementary components. By means of a synthetic experiment, dependences of the sensitivity on the ratio of the half-widths and intensities of the components of the integral spectrum are plotted. The dependences obtained are non-linear and have local maxima and minima. The use of the calculated dependences makes it possible to estimate at what overlap of the bands the decomposition is still possible, and at what it is no longer possible to separate the elementary component from the integrated spectrum.
Keywords: photoluminescence, spectrum, decomposition, ZnS, ZnO, modeling, integrated spectrum, Gaussian, luminescent analysis, synthetic experiment.

Lapin V.A., Kravtsov A.A., Suprunchuk V.E., Tarala L.V., Medyanik E.V., Malyavin F.F.
Synthesis and investigation of properties of composite ceramics LuAG: Ce / Al₂O₃ – page 157
Abstract: The purpose of this work was to study the effect of the aluminum oxide impurity content onthe features of  vacuum sintering, optical and luminescent properties of composite ceramics LuAG:Ce / Al₂O₃. Ceramic powders LC-1, LC-2, LC-3 of the composition Lu_2,98Ce_0,02Al₅O₁₂ / Al₂O₃ were synthesized, where the corundum content was 0, 10, 20 wt.% respectively. The dynamics of shrinkage of ceramic compacts by dilatometry, morphology and elemental analysis of the surface of sintered ceramics LuAG are investigated: Ce / Al₂O₃ – by scanning electron microscopy. Light transmission and luminescence spectra were obtained. It is shown that with an increase in the content of corundum in the composition of ceramic powder, the temperatures of the beginning and end of shrinkage increase. In this case, the residual porosity is concentrated in areas of ceramics containing mainly corundum crystallites, as a material with a higher sintering temperature. It was revealed that the inclusion of the corundum phase prevents the uncontrolled growth of ceramic grains. Composition with a corundum content of 10 wt.% showed the highest value of luminescence intensity. At the same time, with an increase in the proportion of corundum in composite ceramics, a slight broadening of the luminescence spectra was observed.
Keywords: : LuAG:Ce, ceramics, aluminum oxide, luminescence, optical properties, sintering.

Lyakhova M.B., Semenova E.M., Rakunov P.A., Karpenkov A.Yu., Sinkevich A.I., Fedorov M.V.
Hysteresis structure and magnetic properties of (R, Zr)(Co, Cu, Fe)_Z (R = Sm, Gd) alloys – page 169
Abstract: The results of an experimental study of magnetization reversal processes of (R,Zr)(Co,Cu,Fe)_Z (R = Sm, Gd) alloys taking into account micro- and nanostructure are presented. To create a highly coercive state in the samples, they were isothermally annealed at 800°C for 8-24 hours. The duration of annealing affects the formation of the nanostructure of alloys of this type. Based on magnetic measurements performed using a vibration magnetometer, magnetic hysteresis loops and graphs of the dependence of the coercive force on the chemical composition and duration of heat treatments were obtained, and the range of changes in the temperature coefficient of magnetic induction was determined depending on the relative content of Sm and Gd in the samples. Data on micro- and nanostructure were obtained using optical and scanning probe microscopy. The correlation relationships between the micro- and nanostructure parameters and the magnetic properties of the studied alloys are described. It was found that the highest values of the coercive force are achieved in an alloy in which the value is x = 0,5.
Keywords: rare earth intermetallic compounds, hysteresis, coercive force, magnetization, microstructure, nanostructure.

Mitchenko A.S., Malyshkina O.V., Guseva O.S., Ivanova A.I.
Stabilization of the dielectric properties of solid solution ceramics based on calcium–barium niobate – page 178
Abstract: In this work, we studied the effect of a modifying additive of finely dispersed polystyrene (2 wt.%) on the dielectric and pyroelectric properties of the ceramic samples Ca_0.3Ba_0.7Nb₂O₆ (CBN30) and solid solutions based on it with the addition (5%) of SrTiO₃ or LiTaO₃, obtained by the solid-phase synthesis method. It is shown that the presence of polystyrene during the sintering of solid solution ceramics based on CBN30 leads to the formation of nanosized pores in the samples and, as a result, leads to a significant decrease in the dielectric losses and a change in the nature of the permittivity dispersion in a wide frequency range of fabricated samples. As a result, the shape of the dispersion diagrams of the ceramics based on CBN30 became similar to the dielectric dispersion of industrial samples of the piezoelectric ceramics of lead zirconate-titanate. The studies of the pyroelectric effect on polarized ceramic samples based on CBN30 revealed that the samples sintered with the presence of polystyrene, in contrast to the samples sintered without polystyrene, have a uniform polarization distribution over the thickness.
Keywords: piezoelectric ceramics, barium-calcium niobate, lead-free materials, modifiers, grain structure, permittivity.

Molokanova O.O., Karmokov A.M., Molokanov O.A., Karmokov M.M., Khasanov A.I., Dyshekova A.Kh.
Fundamental absorption and band gap of glasses S87-2, S78-4, S78-5 – page 189
Abstract: In special glasses for electronic technology of brands S87-2, S78-4 and S78-5, the effect of thermal processes on the spectra of optical absorption in the wavelength range from 200 to 1100 nm was investigated. Glasses were studied both in the initial state and after annealing at various thermodynamic conditions: in an atmosphere of natural air and in vacuum at temperatures of 400 and 500°С, as well as in flow-through hydrogen at a temperature of 400°С. The influence of the medium, temperature and annealing time on the dispersion dependences of the absorption of the studied glasses was established. It was found that the time of absorption by some glass components has a significant effect on the own absorption of annealing in hydrogen. The edge of the fundamental absorption is determined and the width of the prohibited zone of the resulting nanocrystalline phases is estimated. The width of the prohibited zone of the nanocrystalline phases formed during the annealing of samples at high temperature, according to the results of optical measurements, is from 2,0 to 3,7 eV.
Keywords: glasses, intrinsic absorption, nanocrystal, band gap.

Staritsyn M.V., Kiselev D.A., Pronin V.P., Krushelnitsky A.N., Senkevich S.V., Kaptelov E.Yu., Pronin I.P.
Peculiarities of the microstructure and properties of thin spherolitic PZT films formed by a two-stage radiofrequency magnetron deposition method – page 196
Abstract: The paper presents the results of experimental studies of the microstructure and piezoelectric properties of thin lead zirconate-titanate films characterized by either an island structure of radially radiant spherulites located in a low-temperature pyrochlore matrix or a block single-phase spherulitic structure with different linear block sizes. Changing the size of the blocks within 10-50 µm was achieved by varying the distance from the target to the substrate in the range of 30-70 mm, leading to a change in the heating temperature of the substrate in the radio-frequency magnetron sputtering of a ceramic target during film deposition on a «cold» platinized silicon substrate. The temperature of subsequent annealing for the crystallization of the perovskite phase was 550°C for island films and 580°C for single-phase films. Scanning electron microscopy methods have revealed anomalous dependences of the rotation of the growth axis with the growth of the linear dimensions of spherulites, reaching a value of 1,2 deg/μm, and other microstructural parameters of thin films. The observed phenomena were caused by lateral mechanical stresses arising during the solid-state transformation from the pyrochlore phase to the perovskite phase, accompanied by a change in the density of the films. At tensile stresses of the order of the elastic limit, this led to the appearance of intra-block high-angle boundaries. The behavior of lateral polarization was studied by the method of force microscopy of the piezoelectric response and it was shown that tensile mechanical stresses in spherulites lead to the orientation of the lateral polarization vector in the radial direction.
Keywords: lead zirconate-titanate thin films, pyrochlore-perovskite phase transformation, spherulite microstructure, piezoresponse force microscopy.

Teplyakova N.A., Sidorov N.V., Palatnikov M.N.
Optical properties of double doped LiNbO₃:Gd:Mg crystals – page 207
Abstract: By direct alloying of congruent melt with magnesium and gadolinium oxides, compositionally uniform nonlinear optical single double doped crystals with different content of dopants have been grown: LiNbO₃:Gd³⁺(0,003):Mg²⁺(0,65 wt. %), LiNbO₃:Gd³⁺(0,23):Mg²⁺ (0,75 wt. %) and LiNbO₃:Gd³⁺(0,25):Mg²⁺(0,75 wt. %). The results obtained by laser conoscopy and photoinduced light scattering indicate a high structural perfection of the grown crystals. The results give grounds to assert that LiNbO₃:Gd:Mg crystals are close to a stoichiometric crystal in some of their properties. A low value of the coercive field (≈2,3 kV/cm) is one of such properties of stoichiometric and magnesium-doped LiNbO₃ crystals, which are important for creating materials for laser radiation conversion on periodically polarized submicron-sized domains with flat boundaries. In this case, the grown LiNbO₃:Gd:Mg crystals have a much higher optical uniformity than a stoichiometric crystal. Crystals of LiNbO₃:Gd³⁺(0,003):Mg²⁺ (0,65 wt. %) and LiNbO₃:Gd³⁺(0,23):Mg²⁺ (0,75 wt. %) have the highest optical uniformity and the absence of the photorefraction effect. Increase of gadolinium concentration to 0,25 wt. % leads to increased distortion of the conoscopic pattern and to the appearance of a significant photorefractive response of the LiNbO₃:Gd³⁺(0,25):Mg²⁺(0,75 wt. %) crystal.
Keywords: lithium niobate, crystal, defects, laser conoscopy, photorefractive properties.

Teplyakova N.A., Sidorov N.V., Palatnikov M.N.
Features of the defect structure of a LiNbO₃:Cu (0.015 wt.%) single crystal – page 215
Abstract: By direct alloying of melt with copper oxide, а compositionally uniformity LiNbO3:Cu (0,015 wt%) single crystal doped with a photovoltaically active copper dopant has been grown. The optical properties of the single crystal have been studied by photoinduced light scattering. The values of the diffusion and photovoltaic fields were calculated for the studied crystals based on the intensity and magnitude of the opening angle of the speckle structure of the photoinduced light scattering. Significant differences in the photoinduced light scattering patterns and in the values of the photoinduced light scattering photoelectric parameters of nominally pure crystals of congruent and stoichiometric compositions and a LiNbO3:Cu (0,015 wt%) crystal have been found. It has been established that when a congruent lithium niobate crystal is doped with copper cations, the diffusion field increases, the photofoltaic field decreases, and the band gap in the crystal decreases noticeably. In contrast to the crystal of stoichiometric compositions, the photovoltaic mechanism remains the predominant mechanism of photorefraction for crystals of congruent composition and LiNbO3:Cu (0,015 wt%). Photoinduced light scattering data indicate the presence of a LiNbO3:Cu(0,015 wt.%) crystal in the band gap high density of small energy levels that increase the effect of photorefraction and electrical conductivity of the crystal.
Keywords: lithium niobate, crystal, defects, photorefractive properties, photovoltaic fields, band gap.

2. THE THEORY OF NANOSYSTEMS – page 223

Andre E., Tsirulev A.N.
Model of a three-qubit cluster in a thermal bath – page 223
Abstract: This work studies a mathematical model of a quantum cluster consisting of three qubits and being in thermal equilibrium with the environment. The effective Hamiltonian is invariant under permutations of qubits and consists of two parts. The first part is similar to the Heisenberg XYZmodel with internal two-qubit interaction, while the second includes three-qubit interaction with the thermostat. Such a quantum system admits a fully analytical investigation and is considered in the context of mathematical modeling of quantum metamaterials, in which nanoclusters are elementary structural units with the strong internal interaction of qubits and the relatively weak coupling with the environment. For the Hamiltonian, we construct an orthonormal basis of eigenvectors, which includes the maximally entangled W-state. We also obtain the density operator of the cluster state in explicit form, and study the temperature dependences of the thermodynamic characteristics of the cluster: the partition function, entropy, and free energy. It is shown that the conditions of thermal equilibrium in this quantum system are satisfied at temperatures from 0,2 K to microkelvins, which correspond to the operating range of modern quantum logic elements and quantum simulators.
Keywords: cluster of qubits, Hamiltonian, Pauli basis, operator exponential, density operator of a state, Gibbs-von Neumann state, partition function, entropy, free energy.

Apekov A.M., Shebzukhova I.G.
Contribution of the dispersion interaction to the interface energy of cobalt crystals at the boundary with nonpolar organic liquids – page 231
Abstract: The active implementation of devices based on the use of the properties of the metalorganic interface makes it important to study characteristics of such interfaces, especially of the metalorganic framework structures. The of these structures with the necessary properties is possiblesince one can vary the elemental composition in the  active metal centers as well as the organic ligandsbinding these centers. In this regard, understanding the  properties and nature of the interaction at the interface of a metal with organic substances becomes of primary interest. In this work, within the framework of the electron-statistical method, a correction to the interfacial energy of cobalt at the interface with non-polar organic liquids for the dispersion interaction of the Wigner-Seitz cells is obtained. The dependences of the dispersion correction on the orientation of the metal crystal and the permittivity of the organic liquid are determined. It is shown that the contribution of the dispersion correction to the interfacial energy is positive and decreases with an increase of the permittivity of the liquid.
Keywords: interfacial energy, dispersion contribution, electron-statistical method, non-polar organic liquid, cobalt.

Aref`eva L.P., Duka V.V., Drogan E.G.
Investigation of the morphology and topology of lamellar and grained pearlite from 1.1625 steel at the submicron level – page 239
Abstract: The paper presents the results of a study of the submicron structure of carbon eutectoid steel by the atomic force microscopy, carried out in accordance with current international standards. The study was carried out on samples obtained in two ways: complete annealing and annealing for granular perlite. The first sample had the structure of lamellar perlite, the second – granular pearlite. The presence of these structures was controlled by optical microscopy and hardness measurements by the Rockwell method. Sample preparation included cutting, grinding, polishing, and etching. The quantitative assessment of the structural components of perlite was carried out using the ImageJ application package. The volume fraction of ferrite was about 88%. The topology and morphology of the surfaces are studied by atomic force microscopy in the discontinuous-contact mode. The amplitude characteristics of the surfaces, the shape and size of the structural components of perlite are determined. It is shown that the performed analysis of the submicron structure makes it possible to uniquely identify the phase components of the steel.
Keywords: eutectoid steel, granular perlite, lamellar perlite, submicrostructure, atomic force microscopy.

Barabanova E.V., Kondratev S.E., Ivanova A.I.
Structure and dielectric properties of Ti-doped KNN ceramics – page 246
Abstract: The work is devoted to investigation of the influence of the technology for producing potassium sodium niobate ceramics with an acceptor impurity Ti⁴⁺ on its structure and dielectric properties. The aim of the work was to determine ways to obtain a single-phase composition of doped ceramics and the role of the TiO₂ modifying impurity. It is shown that the substitution of niobium by titanium for preserves the cubic shape of potassium sodium niobate grains, increases dielectric losses and causes significant migration polarization. The latter leads to the fact that the maximum temperature dependence of the dielectric permittivity at low frequencies is not observed for the studied ceramics. The shift of the phase transition temperature caused by doping is not observed. In all samples, despite the heterogeneity of the elemental composition and grain structure, the phase transition temperature corresponds to the phase transition temperature of pure potassium sodium niobate ceramics.
Keywords: sodium potassium niobate, ferroelectric solid solutions, dielectric permittivity, acceptor dopants, phase transition.

Belyaeva I.N., Korsunov N.I., Chekanov N.A., Chekanov A.N.
Semi-classical calculations of energy levels and wave functions of hamiltonian systems with one and several degrees of freedom based on the method of classical and quantum normal forms – page 255
Abstract: The paper presents two schemes for the sequential construction of the classical normal form and its quantum analogue for some classes of classical Hamiltonian systems. For quantum normal forms, a method for solving their eigenvalue problem is indicated. Based on these normal forms, a semi-classical method for solving Schrodinger equations for classical Hamiltonian systems under their quantum consideration is proposed. With this proposed method, some quantum problems were solved and it was found that this method gives a very accurate prediction for energy levels. However, this accuracy in the field of the existence of classical chaos is deteriorating. The same semiclassical method solved the quantum problem for a flat hydrogen atom in a homogeneous magnetic field. The proposed method allows carrying out all calculations using modern computer systems of analytical calculations.
Keywords: classical normal form, quantum analog of normal form, Weyl-McCoy rule, energy levels, eigenfunctions, mathematical modeling.

Kul’kov V.G.
Contribution of grain boundaries with matching planes to internal friction – page 264
Abstract: In nanocrystalline metals, there are grain boundaries that, under the influence of shear stresses applied along them, move along the normal. Such boundaries combine two types of the grain boundary deformation – mutual grain slippage along the boundary and its migration. This relationship is easily explained in the model of intercrystalline boundaries with mating crystallographic planes. By solving the differential equation under the action of alternating voltage, the functional dependence of the boundary displacement on the coordinate and time is found. Based on this, the value of the energy dissipated during the oscillation period and the expression for the internal friction caused by the contribution of such boundaries are found. It has the character of a Debye peak. The activation energy of the process is equal to the activation energy of the grain boundary self-diffusion. An atomic mechanism of the boundary motion is proposed, which is based on diffusion processes between extended steps of atomic scale in the boundary.
Keywords: grain boundaries, crystallites, matching planes, boundary migration, diffusion, vacancies, relaxation time.

Magomedov R.A., Akhmedov E.N.
Calculation of CO₂ P-ρ-T properties in the temperature range from T = 400 K to T = 1700 K – page 274
Abstract: Сalculation of the carbon dioxide state equation isotherms in the temperature range from T = 400 K to T = 1700 K is presented. Implemented calculation method is a refinement of the previously proposed approach based on the fractal state equation and specially developed software Fract EOS. The calculation results are in good agreement with the experimental data. It is shown, that the fitting parameter α of the fractal state equation for carbon dioxide does not depend on temperature. The density dependence can be accurately approximated using the polynomial. This fact simplifies the calculation of isotherms in a wide temperature range, and allowed to make the calculation for temperatures, that are not presented in the tabular reference data. The obtained results show that the proposed equation of state is suitable for studying not only simple substances like noble gases, but also for more complex substances, such as carbon dioxide.
Keywords: equation of state, integral-differentiation of fractional order, Maxwell relations, Helmholtz potential, partition function, carbon dioxide, isotherm, thermophysical properties.

Tvardovskiy A.V.
Simulation of adsorbostriction in microporous adsorbents – page 282
Abstract: In this work, models of elastic adsorption deformation of microporous adsorbents with different micropore geometries are proposed, which make it possible to relate changes in the relative linear dimensions of macroobjects (adsorbents) and micropores. Model No. 1 is a model of elastic adsorption deformation of microporous adsorbents upon interaction with gases. Model No. 2 corresponds to the model when the micropores are plane-parallel slots of limited size. Obviously, the proposed equations can be used in constructing the general thermodynamics of adsorption processes and adsorption theory, as well as in calculating the thermodynamic functions of adsorbents. In particular, changes in the internal energy, enthalpy, and entropy of the adsorbent during its deformation can be calculated. Thus, it will be possible to reveal the contribution of the non-inert adsorbent to the measured heats of adsorption. The developed approach contributes to the development of the thermodynamics of adsorption processes and the construction of a general theory of adsorption, taking into account the contribution of the adsorbent.
Keywords: adsorption, absorption, adsorbostriction, deformation of adsorbents, microporous adsorbents, dilatometric studies, adsorption thermodynamics.

Shebzukhova I.G., Aref`eva L.P.
Surface energy and electron work function for polimorphyc modifications of titanium – page 288
Abstract: In this work, the surface energy of titanium crystal faces was estimated using theelectron-statistical method,  taking into account the contributions of the dispersion, polarization, and oscillation corrections. Using an analytical relationship, the values of the work function of close-packed faces of polymorphic modifications of titanium are calculated from the values of the surface energy of single crystals taking into account the crystal structure. The influence of polymorphic transformation and temperature on the anisotropy of the studied properties is shown. Based on the values of the surface and interfacial energies, which consist of the average configurational energy and the energy of chemical interaction of two parts of the metal, the cohesive energy of α- and β-titanium is estimated and its dependence on temperature is shown. On the example of tungsten-titanium and molybdenumtitanium systems, the fundamental possibility of calculating the change in the work function depending on the concentration of the surface-active component in bimetallic systems is shown, which makes it possible to predict the service life of the material.
Keywords: surface energy, electron work function, anisotropy, polymorphic modifications of titanium, cohesion energy.

Shishulin A.V., Shishulina A.V.
Influence of the initial composition on the phase equilibria in the case of the solid phase separation in binary alloy nanoparticles (exemplifying on the W-Cr system) – page 299
Abstract: Due to a unique set of physico-chemical properties, nanoparticle-fabricated heavy tungstenpseudo-alloys with  the ultrafine-grained structure have become an object of a strong interest among researchers in the case of the up-to-date additive powder metallurgy technologies. In this paper, the peculiarities of the phase composition have been simulated in the framework of a thermodynamic approach to core-shell nanoparticles of a stratifying sold solution using the heavy W-Cr pseudo-alloy as an example. For a two-component system with the phase separation in the solid state, a specific effect has been demonstrated which consists in the fact that, unlike system in the macroscopic state, it is not only the volume fraction of co-existing phases but also their equilibrium composition varies depending on the initial composition of a the system. For two different heterogeneous states of a coreshell structure, the thermal stability areas have been obtained along with temperature-dependent equilibrium phase compositions of the system in each state. A thermodynamic interpretation of the obtained results has been described based on three possible mechanisms of reducing the free energy of the system.
Keywords: nanoparticles, phase separation, chemical thermodynamics, solubility, core-shell, tungsten, chromium.

Shishulin A.V., Shishulina A.V.
Several notes on the elastic properties of mesoporous materials – page 308
Abstract: In this paper, the dependence of the Young’s elastic modulus of a mesoporous material on the geometric characteristics (volume and shape) of pores has been analyzed. The geometric characteristics of pores have been determined in the framework of the fractal-geometry approach by the values of their effective diameter and fractal dimension. The presented estimates demonstrate that the effect (being characteristic of nanoscale particles), which consists a significant dependence of elastic moduli on the size and shape of a particle, can also be realized in mesoporous materials (the pore size being form 5 up to 50 nm) while the mesoporous samples themselves can be of macroscopic dimensions. Using the example of mesoporous silver, it has been shown that reducing the pore size and «complicating» the pore shape lead to a significant decrease in the Young’s elastic modulus. The results have been obtained in the framework of the cohesive energy-based model.
Keywords: elastic modulus, mesoporous materials, fractal dimension, cohesion, size distributions, Hardy-Ramanujan-Rademacher formula.

El Zanin A.R., Boroznin S.V., Zaporotskova I.V., Boroznina N.P., Kozhitov L.V., Popkova A.V.
About the possibility of applying empirical methods of estimation of standard enthalpies of formation of organic compound for fullerenes – page 317
Abstract: Due to the high practical significance and, as a consequence, active study of carbon nanomaterials, the question of methods for investigating their physicochemical, in particular, thermodynamic properties is relevant. In the present work, several approaches are considered to estimate the standard enthalpy of formation of fullerenes in the gas phase. The standard enthalpies of formation of C₆₀ and C₇₀ fullerenes in the gas phase have been calculated using the Laidler, Franklin, Souders-Matthews-Hurd and Joback-Reid methods. A number of analytical dependences of the standard enthalpy of formation in the gas phase on the number of carbon atoms in fullerenes molecules were obtained. The obtained values were compared with experimental data and the relative error of calculation was determined. It is concluded that the proposed methods are limitedly applicable for determination of standard enthalpy of formation of fullerenes in the gas phase. The obtained values of the standard enthalpy of formation by the most satisfactory method from the considered ones for fullerenes C₆₀ and C₇₀ are 2448,90 and 2857,05 kJ/mol, and the relative errors are 4,44% and 5,95%, respectively. This is the Souders-Matthews-Hurd method. The presented analytical dependences allow for an express estimation of the standard enthalpy of formation of fullerenes in the gas phase with a small amount of input data.
Keywords: additive calculation schemes, carbon nanomaterials, thermodynamic properties.

Yurov V.M., Goncharenko V.I., Oleshko V.S.
Primary nanocracks in nitrides, borides, and carbides of refractory metals – page 328
Abstract: A model is proposed that can be used to calculate the length of a nanocrack in a solid body. The nanocrack length in nitrides, borides, and carbides of refractory metals turned out to be in the range 1<L<3 nm. Theoretical and experimental methods for studying nanocracks are discussed. The theory gives a length interval 0<L<2 nm for silicon polycrystals. X-ray and electron microscopic methods give the thickness of cracks in the metal in the range of tenths and hundredths of a micron. The recently proposed method of fractoluminescence for the destruction of minerals with a duration of signals of about 50 ns, and the time interval between them varied from about 0,1 to 1 μs, made it possible to reveal nanocracks in oligoclase during the destruction of its surface in the range of 10<L<20 nm, which coincides with the one in proposed by us model. More examples of the formation of nanocracks in solids can be cited. In other words, we propose to call the direction of condensed matter physics «physics of nanocracks», which differs from the «theory of cracks» both in its experimental detection and in the method of its calculation.
Keywords: nanocrack, surface layer, metal, fracture, surface, model, micron.

Yurov V.M., Zhangozin K.N.
Surface thickness water and ethanol – page 338
Abstract: A theoretical model is proposed that allows one to determine the thickness of the surface layer of liquid R(I). For water and ethanol it turned out to be 1,1 nm. As a result, ethanol is unlimitedly soluble in water. Methyl acetate, benzene and toluene (R(I) of above 1,4 nm) form azeotropic mixtures with water. Glycerol, nitrobenzene and mercury (R(I) greater than 3 nm) are practically insoluble in water. From the proposed model, we can conclude that the surface layer of the liquid is a nanostructure with size effects. It is of interest that the thickness of the surface layer of water coincides with the thickness of the surface layer of iron, cobalt and nickel. The work of adhesion and elastic constants for water and ethanol, including Young’s modulus, were also found. It was established that the elasticity of water is only 100 times less than the elasticity of steel, i.e. water can be considered as an incompressible substance, and the internal friction in water is three times greater than in ethanol. It is also shown that the universal element of the geometry of spaces of liquid systems is the tetrahedron, which corresponds to sp³ hybridization of interatomic or intermolecular bonds.
Keywords: surface layer, water, ethanol, liquid, layer thickness, cluster.

3. FIRST PRINCIPLES AND ATOMISTIC MODELING – page 350

Barbin N.M., Yakupova L.V., Terent’ev D.I.
Thermal stability of fullerenes from the C28-C50 series in a nitrogen atmosphere – page 350
Abstract: In order to study the thermal stability of fullerenes C_n (n = 28, 32, 44, 50) in a nitrogen medium during the transition from the condensed phase to the gas phase and further reactions in the vapor phase, the method of thermodynamic modeling was used. Based on the results of the calculation, chemical reactions in the C_n–N₂ system were compiled and temperature intervals wereidentified for each reaction. In this work, a comparative  study of the thermal stability ranges of C_n fullerenes in the condensed and gas phases has been carried out. As a result of heating, the physicochemical processes occurring in the carbon-nitrogen system are distinguished, which can be divided into three groups: reactions occurring in the condensed phase, between the condensed and gas phases, and sublimation with thermal dissociation. It is clearly demonstrated that with an increase in the number of carbon atoms in the condensed phase, fullerenes exhibit their thermal instability, in contrast to the solid solution of fullerenes. This study is one of a series of works devoted to the properties of nanoparticles in nitrogen atmosphere, which can be used in the development of new flame retardant compositions.
Keywords: fullerenes, thermal stability, thermodynamic modeling, physical and chemical process, chemical reactions.

Blinov A.V., Pirogov M.A., Gvozdenko A.A., Golik A.B., Rekhman Z.A., Kolodkin M.A., Filippov D.D.
Computer quantum-chemical modeling of the interaction of selenium nanoparticles with quaternary ammonium compounds – page 357
Abstract: In this paper, a computer quantum-chemical simulation of the interaction of selenium nanoparticles with quaternary ammonium compounds was carried out, in which models of molecular complexes, electron density distribution, as well as higher populated and lower free molecular orbitals were obtained. For the presented molecular systems, the total energy of the molecular complex E, the difference in the energy of the quaternary ammonium compound molecule and the system «quaternary ammonium compound-selenium nanoparticles» ΔE, the energy of the highest occupied molecular orbital E_HOMO, the energy of the lowest unoccupied molecular orbital E_LUMO, and the chemical rigidity of the system η were calculated. As a result of data analysis, it was found that the interaction of selenium nanoparticles with quaternary ammonium compounds is energetically advantageous (ΔE > 11991 kcal/mol). The optimal system of interaction of selenium nanoparticles with quaternary ammonium compounds is the «cetyltrimethylammonium chloride-selenium nanoparticles» system, which is due to the highest value of the energy difference (ΔE = 11991,79 kcal/mol). Based on the analysis of the obtained models of molecular systems, it was found that when a quaternary ammonium compound interacts with selenium nanoparticles, the electron density is shifted and new molecular orbitals are formed, which indicate formation of a chemical interaction between the molecules. Next, IR spectroscopy of selenium nanoparticles stabilized with cetyltrimethylammonium chloride was performed. Based on the data obtained, it is found that there is a decrease in the intensity of the bands, in comparison with the IR spectrum of cetyltrimethylammonium chloride, in the regions from 2851 to 3026 cm^-1 and from 1265 to 1377 cm^-1, characteristic of the CH₂ and CH₃ groups, which indicates the presence of cetyltrimethylammonium chloride molecules oriented with the hydrophobic side to selenium particles on their surface. After that, the morphology of selenium particles was studied using the transmission electron microscopy method. As a result of the analysis of transmission electron microscopy images, the formation the layer of the quaternary ammonium compound on the surface of selenium particles with a diameter of 25 to 60 nm was confirmed.
Keywords: .

Gafner S.L.
To the problem of application of nanoclusters Ag-Cu in plasmonics – page 367
Abstract: The magnitude of the localized surface plasmon resonance (LSPR) in metal nanoparticles is determined by many factors. Thus, with an increase in their average linear size, the maximum position of the LSPR peak shifts towards long waves. However, the position of the LSPR maximum is affected to a greater extent by the material of the nanoparticles. Changing the average particle diameter fromD = 7 nm to D = 60 nm makes it possible to  vary the position of the LSPR maximum in the range of about 50 nm. However, with a smooth change in the composition of binary nanoparticles, it can already be varied within about 120 nm. Therefore, copper-silver alloy nanoparticles are of great practical interest due to the possibility of fine-tuning the plasmonic effects present in them by changing the composition, size, shape, and structure of the nanoparticles. Based on the results of the analysis of the available experimental data, it was concluded that it is possible to control the internal structure and shape of Ag-Cu nanoparticles in order to shift the plasmon resonance peak and enhance it.
Keywords: : nanoclusters, silver, copper, crystallization, structure, computer simulation, tight-binding.

Gafner S.L., Redel L.V.
Evaluation of the structure and shape of the experimentally obtained Ag nanoparticles – page 377
Abstract: Silver is one of the most promising nanomaterials for plasmonic applications due to its low cost as well as the ease with which it can be prepared into nanoparticles with controlled size and shape. By now, it has already become clear that it is the shape and internal symmetry of nanoparticles that can significantly affect the scattering and absorption of a light wave, since without the formation of a strong dipole, these effects in nanoparticles will be insignificant. Therefore, the main objective of the study was a theoretical analysis of the processes of formation of the external and internal structure of silver nanoclusters obtained by some methods of physical synthesis. To do this, we studied highresolution electron microscopy data for the initial and annealed silver nanoparticles formed on a carbon substrate by vacuum thermal evaporation and having sizes from 2,0 to 10,0 nm. It has been established that, as a result of annealing, the number of small nanoparticles (D< 3,5 nm) decreases by approximately 2 times, and the proportion of nanoparticles with icosahedral and decahedral faceting increases by approximately 1,5 times. Based on the analysis performed, conclusions were drawn about the possible features and mechanisms of formation of various types of symmetry in synthesized Ag nanoparticles.
Keywords: nanoclusters, silver, crystallization, structure, computer simulation, high-resolution transmission electron microscopy.

Gafner Yu.Ya., Ryzhkova D.A., Gafner S.L., Cherepovskaya A.A.
Features of crystallization Ag-Au alloy nanocusters – page 387
Abstract: In the production of SERS (surface enhanced Raman scattering) substrates, two mainapproaches to the  formation of an array of plasmonic nanoparticles are used: photolithography and chemical methods. Each of them has its own advantages and disadvantages. Vacuum thermal evaporation can also be used. It was chosen for analysis by computer simulation. For this, molecular dynamics simulation of the processes of crystallization of an array of binary Ag-Au nanoparticles was used, which makes it possible to smoothly control the plasmon resonance wavelength. Three arrays of Ag-Au NPs with a diameter of 2,0; 4,0 and 6,0 nm of various target compositions from Ag₉₀Au₁₀ to Ag₅₀Au₅₀ were created. They were subjected to the procedure of cooling from the melt with different rates of the thermal energy removal. In the course of modeling the formation of the internal structure of Ag-Au nanoparticles, conclusions were drawn about the dependence of these processes on the target composition, size, and level of thermal exposure. Based on the regularities obtained, adjustments were made to the technological process of creating SERS substrates using binary Ag-Au nanoparticles.
Keywords: nanoclusters, silver, gold, crystallization, structure, computer simulation, tight-binding.

Gafner Yu.Ya., Ryzhkova D.A.
Analysis of absorption processes on the surfaceof a nanocompacted gas sensor – page 395
Abstract: It is well known that gas absorption by a semiconductor surface leads to a change in its electrical conductivity. This phenomenon has become the basis for the technical production of various gas sensitive sensors. Near the particle surface, due to the absorption and subsequent ionization of oxygen molecules, a surface zone is formed that is depleted in free charge carriers. The thickness of this zone is comparable to the Debye length and depends on the oxygen pressure on the particle surface. Depending on the size of the particle and the degree of their connection, there can be either conductive contacts or contacts of the Schottky barrier type between them. All this leads to a different kind of relationship between the conductivity and the concentration of the gas being determined. Since the sensitivity is based on chemical reactions between the surface of a solid body and gas molecules, the most demanded are materials with a large surface-to-volume ratio and a high degree of porosity, i.e. nanoparticles. In the present work, the main possible mechanisms of absorption of gas molecules by compacted nanoparticles are considered and their analysis is carried out.
Keywords: absorption, semiconductors, nanocompacted material, gas sensors, simulation.

Devitsky O.V.
Effect of bismuth content on the structural and electronic properties of GaAs_1-yBi_y: first principles calculations – page 404
Abstract: A theoretical study of the effect of bismuth concentration on the structural and electronicproperties of the  GaAs_1-yBi_y solid solution is presented using the density functional theory in the VASP 5.4.4 software package. The results of the study showed that the fundamental band gap GaAs_1-yBi_y increase in the concentration of bismuth leads to an increase in the GaAs_1-yBi_y lattice constant, which causes internal asymmetry and a decrease in the Ga-Bi bond length. It has been shown that, with an increase in the number of Bi atoms substituting As atoms, a distortion of the position of neighboring Ga atoms and a decrease in the Ga-As bond length are observed at the sites of the crystal lattice. It has been established that these changes are due to the influence of the neighboring Bi atom, which affects the Ga-Bi bond length and reduces its length down to 2,6133 Å at y equal to 12,5%. The angle between the Ga-Bi and Ga-Bi bonds, on the contrary, increases with increasing Bi concentration and can reach a maximum value of 110,9256°. The combination of such structural changes in the crystal lattice of GaAs_1-yBi_y further lead to the emergence of potential defects in the form of clustering of Bi atoms or displacement of the Bi atom in the position of the interstitium. It has been established that supercells have the most stable configuration. GaAs_1-yBi_y with a concentration of Bi atoms up to 12,5%. The band gap of the GaAs_1-yBi_y solid solution decreases from 1,283 eV to 0,712 eV with increasing bismuth concentration from 1,85 mol.% to 12,5 mol.%. The band gap values obtained are, on the whole, close to known literature data. This shows that the direct band gap of this alloy covers the spectral region from the near infrared to the infrared range.
Keywords: III-V-Bi, GaAs1-yBiy, electronic structure, density functional theory, band gap.

Kartashynska E.S.
Conformation peculiarities of gemini surfactant monomers for 2D monolayer formation at the liquid/fluid interface – page 412
Abstract: The present work is devoted to the consideration of gemini surfactant monomers with a nonionic hydrophilic part and a different structure of the spacer connecting the hydrocarbon chains. It is possible to single out two conditional conformations of monomers depending on the spacer type: with an «extended» and «compact» spacer in the case of a flexible etoxylated or hydrocarbon chain, and only with the «extended» rigid spacer in the case of aromatic ring in it. The length for all three types of spacers in the case of their «extended» conformation is approximately the same for the considered bis-surfactants and allows two hydrocarbon molecules to be vertically introduced into the resulting cavity. The «compact» conformation of flexible spacers ensures the implementation of intramolecular CH‧‧‧HC interactions between hydrocarbon chains, which are not carried out in monomers with «extended» one. The thermodynamic parameters of formation for the found monomer conformations are calculated. For gemini surfactant conformers, the formation of structures with a «compact» spacer is more advantageous according to the Gibbs energy due to the formation of intramolecular CH‧‧‧HC interactions between hydrophobic chains of the amphiphilic compound. Comparison of the contributions of intramolecular CH‧‧‧HC interactions to the formation enthalpy and entropy of bis-surfactants with an etoxylated bridge in a «compact» conformation reveals good agreement with the similar contributions of intermolecular ones for dioxyethylated alcohols. It shows the same nature of CH‧‧‧HC interactionns realizing both inside a molecule with two hydrocarbon chains and between two surfactant molecules with single hydrocarbon chain.
Keywords: gemini surfactants, monomer, enthalpy, absolute entropy, Gibbs energy of formation, CH‧‧‧HC interactions.

Klychkov N.A., Kurmasheva D.V., Simakov V.V., Sinev I.V.
Mathematical modeling the polycrystalline layers conductivity of wide-bandgap semiconductors during adsorption on their surface of gases-reducers in the presence of oxygen – page 424
Abstract: The results of the response study of gas sensors based on gas-sensitive layers Cu:SnO₂ toethanol, acetone, and  2-propanol vapors is are presented. Sensor response concentration dependencies are measured at different temperatures to determine optimal operating modes. Experimental temperature dependence of the sensors response to the vapors of the analyzed substances are determined. The dependence is theoretically substantiated by a proposed mathematical model based on consideration of the processes of transfer of charge carriers through the potential barrier grains of a polycrystalline semiconductor film in an oxygen-containing medium and the reducing gas to be analyzed. It is assumed that each type of gas on the surface of SnO₂ has its own adsorption centers. The work shows that the model can be used to calculate and predict the gas sensitivity measurements of sensors based on the active layers of polycrystalline semiconductors. The results of the calculations confirm that such energy parameters as the depth of the energy level and the desorption energies are individual for each substance.
Keywords: organic matter vapor detection, semiconductor gas sensor, tin dioxide, temperature response dependency, dissociative adsorption.

Kolosov A.Yu., Savina K.G., Veresov S.A., Serov S.V., Sokolov D.N., Sdobnyakov N.Yu.
Scenarios of structure formation in four-component nanoparticles: atomistic simulation – page 432
Abstract: Scenarios of structure formation in four-component nanoparticles are considered. The objects of study were Au-Cu-Pd-Pt nanoparticles containing N = 400, 800, 1200, 1600, 2000, 4000 atoms of the stoichiometric composition Au₃CuPd₁₂Pt₄. Two alternative modeling methods were used: the molecular dynamics and the Monte Carlo. The interaction between atoms was described by the tight binding potential. The phase transition temperatures for the nanoparticles under study were determined. It has been established that the melting and crystallization temperatures depend both on the size of nanoparticles and on the rate of temperature change (by using the molecular dynamics method). The melting rate of nanoparticles has little effect on the melting temperature, while increasing the cooling rate significantly reduces the crystallization temperature and slows down the segregation processes. The process of coalescence of two four-component nanoparticles was modeled. During the process of coalescence, significant mixing of atoms of different types does not occur when using the Monte Carlo method, which leads to some stopping of the growth of the neck at the point of contact, in contrast to molecular dynamics method, where the growth of the neck occurs gradually.
Keywords: molecular dynamics method, Monte Carlo method, tight-binding potential, four-component nanoparticles, structure formation, melting and crystallization temperatures.

Komarov P.V., Malyshev M.D.
Study of the effect of the ratio of epoxy resin and curing agent comonomers on mechanical properties of the system: mesoscale simulation – page 444
Abstract: This publication continues the cycle of our work aimed at improving the methodology for constructing mesoscale models of network polymers and characterizing their physical properties. As the object of study, the epoxy resin of bisphenol A, diglycidyl ether, and a tricarboxylic fatty acid hardener was chosen. Its structure is the result of three parallel reactions. For their correct reproduction, an algorithm was proposed, which allows to take into account the peculiarities of the relationship of all ongoing processes. The system model was constructed by mapping the chemical structure of the monomers onto an equivalent mesoscale representation. It was used to study the relationship between the structure and mechanical properties of feeding networks as a function of the ratio of volume fractions of comonomers in the initial reaction mixture. All calculations were performed within the reaction version of the dissipative particle dynamics method. The structure of polymer networks in the constructed samples was characterized by topological analysis. The study of mechanical properties was carried out by constructing the “stress-strain” dependencies. The results obtained show a good correlation between the density of the load-bearing chains and the mechanical properties of the resulting networks. It is shown that the material samples with the highest degree of transformation and the density of the number of load-bearing chains have the highest stiffness.
Keywords: network polymers, mesoscopic simulation, dissipative particle dynamics, mechanical properties.

Kotomkin A.V., Orlov Yu.D.
Quantum-mechanical calculation of the structural and energetic characteristics of the fluorinealcanes – page 456
Abstract: Within the «quantum theory of atoms in molecules» the charge q and volume V of topological atoms A and atomic groups R of fluorinated molecules of ethanes C2H_mF_k, where 0 ≤ m, k ≤ 6 and m+k = 6 and propanes C₃H_mF_k, where 0 ≤ m, k ≤ 8, m+k = 8, has been calculated by Aimall software package. Optimization of the geometry and finding of the electron density distribution (ρ(r)) has been carried out by the GAUSSIAN 03 program with the B3LYP 6-311++G (3df,3pd) 6d 10f level of theory. Influence of fluorine atoms on near atomic groups has been studied. The absence of the transferable functional groups has been showed. A conclusion has been made about unsuitability of the evaluation of properties by additive methods, which do not consider differences in electron structures for this class of compounds. The enthalpy of formation ΔfH⁰ of 38 molecules of fluorethanes and fluorpropanes has been computed by the G4 method. The comparison with the experimental values has shown good coherence. Results of this work is planned to be used in designing additive models for prediction of thermodynamic and thermochemical properties of organic fluorinated compounds.
Keywords: inductive effect, electronegativity, electron structure, enthalpy of formation, quantum theory of atoms in molecules, electron density, fluorine alkanes, fluorethanes, fluorpropanes.

Kuznetsov Yu.A., Lapushkin M.N.
Ge adsorption on W(100): calculations – page 465
Abstract: For the first time, the adsorption of germanium atoms on the (100) face of tungsten was calculated using the density functional theory. The tungsten substrate was made as a 2D layer. The W2D layer was modeled by a W(100) 2×2×2 supercell. The calculation of the electron density of state and the adsorption energy of a Ge atom was carried out for three adsorption sites of the Ge atom: in the hollow position, in the bridge position between surface W atoms, and above the surface W atom: one Ge atom per 8 surface W atoms (most preferably adsorption of a germanium atom in hollow position). The adsorption energy is significant: 6,38 eV. The adsorption of Ge atoms leads to an insignificant reconstruction of the W surface: the maximum shift of W atoms does not exceed 0,15 Å. The valence band of the W(100) 2D layer is formed mainly by W 5d electrons, with an insignificant contribution of W 6s electrons. The Ge band is formed by Ge 4p electrons and Ge 4s electrons.
Keywords: adsorption, electronic structure, interface, germanium, tungsten.

Kurbanova E.D., Belyakova R.M., Polukhin V.A.
Micro and nanosized materials with high entropy – page 472
Abstract: The stability of high-entropy alloys, like equiatomic and non-equiatomic micro- and nanostructural ones, is relevant when creating stable multicomponent compositions with improved performance. The implementation of such materials is possible by mechanical alloying, magnetron sputtering, as well as by the electrochemical method using the «top-down and bottom-to-top» strategy at moderate temperatures < 200°C with controlled production of both micro-from 0,5 to 20 μm and nanoscale high-entropy alloys with particles from 2 to 10 nm. The well-studied «structure-property» relationship for classical alloys is not yet completely clear for nano-high-entropy alloys, but it is obvious that it is possible to form excellent mechanical characteristics by selecting chemical compositions and a special heat treatment regime. Regarding the chemical composition, requirements are imposed both on the main components and alloying additives. Preliminarily, not only compositions are selected, but also methods for the synthesis of high-entropy alloys, including ab initio (density functional theory), neural network prediction, and classical molecular dynamic simulation with possible conditions for the formation of model nano- high-entropy alloy samples, as well as derivative options. The resulting descriptions are compared with real methods of high-entropy alloys synthesis, for example, exposure to various synthetic media.
Keywords: multicomponent, amorphous and nanocrystalline alloys, high-entropy alloys, nano- highentropy alloys, strain hardening, landscape-local fluctuations, strength, thermal stability, layered composites, thermodynamic calculations.

Malysheva N.E., Dyakova E.V., Malyshkina O.V.
Simulation of the dielectric response of piezoelectric ceramics – page 481
Abstract: We have analyzed the complex permittivity of a porous (10 volume % of pores) sodiumlithium niobate ceramic with the results of computer simulation. The calculation was based on the Cole–Cole formula, which took into account the presence of various mechanisms of relaxation processes in the low-frequency (linear dispersion) and mid-frequency regions, an additional term from the Debye formula was added to take into account the mixed polarization, and a term taking into account the damping factor was added for resonant-type polarization. The simulation was carried out with and without the conductivity taken into account. To take into account the contribution of conductivity to the dynamic dielectric response, the expression σ* = (ε″ + iε′)ε0ω was used. It is shown that the linear part of the frequency dependence in the range from 50 Hz to 1 MHz is equally well described both with and without conductivity. At the same time, the behavior of the dielectric response of piezoelectric ceramics in the high-frequency region, where resonance effects are observed, and the low-frequency region, where volume-charge polarization predominates, is much better described taking into account the contribution of conductivity to the dielectric response of the system.
Keywords: piezoelectric ceramics, complex permittivity, complex conductivity, dielectric spectroscopy.

Myasnichenko V.S., Ershov P.M., Veresov S.A., Bazulev A.N., Sdobnyakov N.Yu.
Size effect and structural transformations in ternary nanoparticles Ti_x^–Al_96-x^–V₄ – page 495
Abstract: The final configurations obtained during crystallization in ternary metal nanoalloys Ti_x^–Al_96-x^–V₄ of various compositions were studied. The molecular dynamics method was used as an atomistic simulation method. Interatomic interaction was described by the tight-binding potential. The size dependence of melting temperatures, as well as changes in melting and crystallization temperatures with changes in the composition of ternary nanoparticles, have been determined. Based on the results of a series of computer experiments, differences in the crystallization scenarios of Ti_x^–Al_96-x^–V₄ ternary nanoparticles were established. A classification based on internal structure and degree of crystallinity was proposed and tested. For Ti_x^–Al_96-x^–V₄ ternary nanoparticles, five main classes are identified based on the number of (semi) axes of 5th order symmetry. Despite the fact that studying the segregation of components of Ti_x^–Al_96-x^–V₄ ternary nanoparticles was not the goal of the work, atomic configurations corresponding to different temperatures during the cooling process were constructed and described.
Keywords: molecular dynamics method, tight-binding potential, ternary nanoparticles, structure formation, melting and crystallization temperatures.

Nepsha N.I., Sokolov D.N., Mitinev E.S., Taktarov A.A., Sdobnyakov N.Yu.
Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of Ni dopant – page 507
Abstract: In this work, scenarios of structure formation in ternary nanoparticles based on platinum and palladium of four stoichiometric compositions of different sizes were studied, with nickel acting as a dopant. Two alternative methods were used: the molecular dynamics method (implemented in the open source software LAMMPS) and the Monte Carlo method (implemented in the Metropolis scheme). In addition, to describe the interatomic interaction, two versions of force fields were used: the modified tightbinding potential (when implementing the molecular dynamics and Monte Carlo methods) and the embedded atom potential (when implementing the molecular dynamics method). Based on the results of a series of computer experiments, it was found that palladium atoms have increased segregation to the surface. At a cooling rate of 0,1 K/ps, an ordered crystalline FCC structure with inclusions of the HCP phase is formed. With an increase in the nickel dopant content to 20% in the ternary Pd-Pt-Ni nanoparticle, the identifiable local structure becomes more complex, both in terms of the number of phases and in terms of structural segregation.
Keywords: molecular dynamics method, Monte Carlo method, embedded atom potential, modified tightbinding potential, polyhedral template matching method, bimetallic and ternary nanoparticles, nickel, palladium, platinum, structure formation, melting and crystallization temperatures.

Polukhin V.A., Estemirova S. Kh., Kurbanova E.D., Belyakova R.M.
Nanosized high-entropic materials based on HEA, design principles and synthesis methods – page 520
Abstract: The principles of designing high-entropy alloys related to the selection of elements areanalyzed. When selecting elements, a parametric approach is used, including chemical and topological parameters. The main chemical parameter is the enthalpy of mixing of elements, the main topological parameter is the atomic radius. It is emphasized that the use of modified atomic radii (which take into account the local electronic environment) better predicts the formation of either amorphous or crystalline high-entropy alloys. Four main effects that determine the properties of high-entropy alloys are considered: the high entropy effect, the lattice distortion effect, the delayed diffusion effect, and the «cocktail» effect. Obtaining nanosized high-entropy materials based on high-entropy alloys is a new promising direction that allows one to significantly expand their areas of application related to energy (catalysis, energy storage, etc.), nanoelectronics, etc. The article analyzes some methods for the synthesis of nanosized high-entropy alloys and materials based on them. basis, developed as catalysts. The improved performance over conventional catalysts is explained in terms of the effects and features specific to multicomponent systems.
Keywords: multicomponent, amorphous and nanocrystalline alloys, high-entropy alloys and nanosized high-entropy alloys, morphology, catalysts, fcc and hcp structures, bcc, strength, thermal stability.

Ryzhkova D.A.
Phase-change memory cells based on nanoparticles alloy Ag-Au – page 536
Abstract: Phase-change random access memory is an excellent candidate for next-generation nonvolatile memory technology. In order to meet the needs of the industry, its capacity must be improved, for which it is necessary to reduce the volume of a unit cell. Proceeding from this, in this work, the possibility of using nanoparticles of the Ag-Au binary alloy as individual phase-change random access memory cells was evaluated by computer simulation. The method of molecular dynamics with a modified tight binding potential was used. For this, an analysis was made of the crystallization processes of these nanoparticles with a diameter of 2,0 to 8,0 nm with different rates of thermal energy removal. It was shown that the addition of gold to the composition makes it possible to solve the problem of the complex reproduction of the amorphous structure, which is characteristic of pure Ag nanoparticles. Due to this, stable switching between the amorphous and crystalline phases can be achieved at a nanocluster diameter of ≥4 nm and ≥6 nm with an Au content in the composition of ≥40% and ≥20%, respectively, which is significantly lower than the cut-off value of 10 nm characteristic of silver nanoparticles.
Keywords: nanoclusters, silver, gold, crystallization, structure, computer simulation, tight-binding, PCM cell.

Savina K.G., Grigoryev R.E., Veselov A.D., Bogdanov S.S., Ershov P.M., Veresov S.A., Zorin D.R., Myasnichenko V.S., Sdobnyakov N.Yu.
The problem of obtaining crystaline phases during cooling binary nanoparticles Au-Co and Ti-V – page 543
Abstract: The processes of structure formation in Co-Au and Ti-V metal nanoparticles as well as factors affecting the crystallization process are considered. The objects of the study were Co-Au and Ti-V binary nanoparticles containing N = 400, 800, 1520 and 5000 atoms with the equiatomic composition. The computer experiment was carried out using method of molecular dynamics. The interatomic interaction was described by the tight-binding potential. According to the results of a series of computer experiments, it was found that the main factors influencing the possibility of obtaining crystalline phases are: the cooling rate of binary nanoparticles, their size and the size mismatch of atoms included in the composition, as well as the nature of the interaction of metal atoms. The manifestation of stability/instability in binary nanoparticles may be due to patterns of formation of crystalline phases. Moreover, the tendency to segregate one of the components in a binary system may not be the main factor determining the stability/instability of such a system.
Keywords: molecular dynamics method, tight binding potential, binary nanoparticles, cobalt, gold, titanium, vanadium, dimensional mismatch, crystallization.

Samsonov V.M., Talyzin I.V., Vasilyev S.A., Puitov V.V.
Surface melting in nanoparticles and nanosystems. 1. Regularities and mechanisms of surface melting of macroscopic phases and nanoparticles – page 554
Abstract: Being the first part of a two-part series, published in this issue of the journal, this paper combines a brief overview of theoretical and experimental studies, as well as the results of atomistic simulations of surface melting in bulk bodies and nanoparticles with presentation of our own molecular dynamics results. We have studied the patterns and mechanisms of surface melting in metal nanoparticles (gold, silver, copper, lead and nickel). The patterns and mechanisms of this phenomenon were studied in most detail on gold and silver nanoparticles. It has been established that the effect of surface premelting is characteristic for nanoparticles of all the above metals, although with decreasing particle size this effect manifests itself to a lesser extent. In addition, our molecular dynamics results do not confirm theoretical predictions of some authors about the existence of a quite definite characteristic (critical) radius of nanoparticles, below which the effect of surface melting is completely absent.
Keywords: surface melting (premelting), metal nanoparticles, molecular dynamics, embedded atom method, LAMMPS.

Samsonov V.M., Vasilyev S.A., Talyzin I.V., Puitov V.V.
Surface melting in nanoparticles and nanosystems. 2. Scientific and nanotechnological aspects of the role of surface melting in nanoparticles and nanosystems – page 571
Abstract: Taking into account results of our molecular dynamics experiments, we have concluded thatof the three  commonly considered alternative models of nanoparticle melting (homogeneous melting, liquid shell, nucleation of liquid and growth), the latter is the most adequate. At the same time, a more adequate model corresponds to a combination of continuous melting at the initial stage of the process with its subsequent abrupt completion. In other words, nucleation and growth of a liquid-like surface layer occur until a certain critical radius of the crystalline core of the particle is reached, and then melting is completed very quickly, almost abruptly (in fractions of a nanosecond) at a temperature interpreted as the nanoparticle melting temperature T_m. Then, the role of surface melting in nanoparticle sintering is discussed. According to our results, the sintering of metal nanoparticles at high temperatures cannot be reduced to a single mechanism: a certain role play surface melting, surface and bulk diffusion, deformation in the contact zone, and collective effects associated with the displacements of groups (clusters) of atoms rather than of individual atoms. We also have put forward and substantiated the hypothesis that the previously introduced redetermined Tamman temperature T_T=0,5T_m corresponds to the switching of the scenario of sintering of metal nanoparticles from formation of a dumbbell-shaped nanocrystal at low temperatures to the scenario corresponding to coalescence of solid nanoparticles resulting in the formation of a defective nanocrystal of a shape close to spherical.
Keywords: surface melting, metal nanoparticles, melting mechanisms, coalescence and sintering, molecular dynamics, thermodynamics.

Sdobnyakov N.Yu., Kolosov A.Yu., Sokolov D.N., Savina K.G., Bazulev A.N., Veresov S.A., Serov S.V.
Complex approach to the simulation of melting and crystallization in five-component metallic nanoparticles: molecular dynamics and the Monte Carlo method – page 589
Abstract: The melting and crystallization phase transitions in the five-component metallic Au-Ag-Cu-Pd-Pt equiatomic nanosystem were investigated. The complex approach to atomistic modeling is due to the use of alternative methods of computer simulation – the molecular dynamics and Monte Carlo methods. The interatomic interactions were described by the tight-binding potential. According to the results of a series of computer experiments, it was established that five-component nanoparticles of equiatomic composition can form crystalline phases during cooling. Melting and crystallization temperatures for the investigated five-component nanoparticles were determined. The values obtained by alternative methods are in good agreement. For five-component nanoparticles, the concept of fixing the temperatures corresponding to the beginning and end of the phase transition process is confirmed. The metals that make up five-component nanoparticles, the atoms of which in the process of crystallization form the central part of the nanoparticle (core) and the peripheral regions, including the surface of the nanoparticle, are determined.
Keywords: molecular dynamics method, Monte Carlo method, tight binding potential, five-component nanoparticles, structure formation, melting point, crystallization temperature.

Sokolov D.N., Polev O.V., Myasnichenko V.S., Savina K.G., Sdobnyakov N.Yu.
On the structural stability of mono- and binary metallic nanocages – page 602
Abstract: This work is devoted to the problem of thermal stability of mono- and binary metal nanocages consisting of gold and silver atoms. The number of atoms in the studied nanocages was 1744, 2150, 2470 and 3370 atoms. The characteristic size (outer diameter) of nanocages is from 4,4 to 5,1 nm. Interatomic interaction was described by the tight-binding potential. Analysis of the caloric dependences of the specific potential part of the internal energy made it possible to identify the temperature regions of «healing» of cavities (pores) on the faces and in the internal regions (cores) of nanocages. An example of the structural collapse of a nanocage is described in detail, as a result of which crystalline and quasicrystalline phases are identified in the nanoparticle core for a temperature corresponding to melting for the chosen size. Segregation in a binary Au-Ag nanocage before and after its collapse was also studied.
Keywords: atomistic simulation, tight binding potential, metallic nanocages, porеs, thermal effects, stability/instability, structure formation.

Cherepovskaya A.A., Ryzhkova D.A.
Computer simulation of structuring Ag-Cu nanoparticles – page 614
Abstract: In this work, computer simulation of the processes of formation of the internal structure of plasmonic Ag-Cu nanoparticles was carried out. Method of molecular dynamics based on the tight binding potential was used. The crystallization of Ag-Cu nanoparticles with a diameter of 2,0-8,0 nm with an atomic copper content ranging from 10 to 50% was simulated. To remove thermal energy, an Andersen thermostat was used with three different cooling rates ΔT/Δt = 30∙10¹¹, 12∙10¹¹, 5∙10¹¹ K/s. The possible structural transitions arising in this case were determined using the radial distribution function and the change in potential energy. To determine the most stable cluster structure, an ensemble of nanoparticles of the same size was taken. Then, using the visualizers OVITO and xmakemol, the real appearance and structure of the studied nanoparticles were found. In the course of the simulation, it was found that at low levels of copper doping in Ag-Cu nanoparticles, the formation of five-particle symmetry is possible. The conditions for the occurrence of this effect were fixed. It was also determined that D = 8,0 nm for Ag-Cu nanoparticles is the size limit, starting from which the macroscopic effect of stabilizing the fcc structure of the eutectic alloy appears under the condition of very fast sample quenching.
Keywords: nanoclusters, silver, copper, crystallization, structure, computer simulation, tight binding.

4. PHYSICAL AND CHEMICAL BASES OF NANOTECHNOLOGIES – page 622

Ataeva A.Yu.
Dependence of the displacement of nanoparticles on channels in a jet bubbler – page 622
Abstract: The work is devoted to an experimental study of the behavior of bubbles when capturing pulverized materials with nanoparticles in the course of colliding of gas-liquid jets in a bubbling layer. The article discusses the use of channels in a jet bubbler and the dependence for detecting horizontal movement of bubbles with nanoparticles in them. The purpose of this stage of research is to study the behavior of gas-liquid jets when exiting without a guide channel and through a guide channel. The results of experiments conducted on the patented design of the jet bubbler are analyzed. The article presents the results of experiments conducted to study the shapes and sizes of formed gas bubbles. The graphs constructed after processing the frames of the kinogram according to the data of the experiments are given. On the basis of preliminary tests, the features of using channels to create the jet collisions in an experimental setup to increase the range of captured solid particles, including nanoparticles, are substantiated.
Keywords: ecosystem, dust and gas separator, nanoparticles, channel, wet dust collection, bubbling.

Belov A.N., Vostrov N.V., Pestov G.N., Solnyshkin A.V.
Features of the formation of an array of isolated polymer P(VDF-TrFE) nanoparticles in pores of a periodic nanostructured silicon oxide membrane – page 629
Abstract: This work is devoted to the technological features of creating an array of pyroelectric nanoparticles placed in the pores of a silicon oxide membrane, ensuring their thermal insulation both from each other and from the supporting substrate. Mechanisms of anodic oxidation of the Al/Ti/SiO₂ structure, ensuring the self-organization of a nanostructured oxide mask with specified geometric parameters, have been established. It has been shown that from a certain thickness of the adhesion layer, overgrowing of the open areas of the mask with titanium oxide nanoparticles does not occur. The regularities of the method of local ion etching of multilayer structures are determined, which ensures control of the depth of the formed pores by controlling the ion current. A correlation has been established between the lateral size of the cavities in silicon and the aspect ratio of aluminum oxide pores. The possibility of forming a silicon oxide membrane with pyroelectric polymer nanoparticles embedded in its pores has been demonstrated.
Keywords: polymeric ferroelectric, porous silicon oxide, ion-beam etching, IR – photodetector ,porous anodic alumina, micromembrane, anisotropic etching.

Belov A.N., Vostrov N.V., Pestov G.N., Solnyshkin A.V.
Planar jet printing of localized Ni/P(VDF-TrFE)/Ni structures for piezo- and pyroelectric matrixes – page 637
Abstract: This paper describes manufacturing the film structures based on a polar copolymer of poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) using the process of drop-by-drop local deposition on metallized substrates. The produced samples were a crossbar structures of arrays of ferroelectric P(VDF-TrFE) microislands metallized with nickel stripes using a combined 2D printing method. For the polymer layer deposition, a number of solvents with different viscosities and dipole moments of molecules were considered, and their influence on the geometry and the polar properties of printed layers was shown. Using the piezoelectric force microscopy, the value of the piezoelectric modulus of d₃₃ at the nanoscale level was determined. This d₃₃ modulus is similar to values of d₃₃ for P(VDF-TrFE) films produced by the standard solvent cast method. On the base of amplitude of the pyroelectric current in the dynamic method, the value of the pyroelectric coefficient (p) was determined, varying from 2⋅10^–5 to 4⋅10^–5 C/(m²⋅K). These values are comparable to the pyroelectric coefficient of films P (VDF-TrFE) produced by the standard method. The highest values of d₃₃ and p correspond to structures produced from solutions containing more than 20% of propylene carbonate in the initial solvent, the molecules of which have a large (4,9 D) dipole moment.
Keywords: .

Bogdanova E.A., Skachkov V.M.
Study of the possibility of obtaining biocomosites based on nanoscale hydroxyapatite with metals and biogenic elements – page 649
Abstract: The article discusses the possibility of obtaining a hardened composite material with a porous structure based on nanostructured hydroxyapatite (HAP) synthesized by precipitation from a solution. The new material by the mechanochemical synthesis of hydroxyapatite with aluminum, silicon, nickel, hafnium and titanium was obtained. The synthesized samples are certified using modern physico-chemical methods of analysis. The influence of the qualitative and quantitative composition of the composite on the sintering processes and the strength characteristics of the studied samples is shown. It has been experimentally established that the system Ca₁₀(PO₄)₆(OH)₂ – Ti is the most promising for the development of biocomposites based on it. Composite materials of this composition with the content of the doping component (10-20 wt.%), have a dense uniform structure with a high degree of crystallinity, with developed porosity, are a promising material for further research in order to introduce it into medical practice. A patent application has been filed for the developed composite material.
Keywords: hydroxyapatite, titanium, sintering, composite biomaterials, crystallinity, microhardness.

Bogdanova E.A., Khonina T.G., Sabirzyanov N.A.
Investigation of transport properties hydroxyapatite and its derivatives – page 659
Abstract: The article discusses the possibility of practical application of hydroxyapatite and fluorapatite as components of medicines, pharmaceutical compositions and biomaterials, the use of which is based on the transdermal delivery route of the active substance. The viscosity, density, degree of dispersion and transport properties (transmucose permeability) of hydroxyapatite and fluorapatite were estimated using modern physicochemical methods of analysis. Particular attention is paid to the joint use of the studied substances and silicon glycerolates as a conductor with pronounced transcutaneous, penetrating properties, contributing to the accumulation of locally applied drugs in biological membranes (skin, mucosa, etc.) without disturbing its structure. It is shown that the transport properties that determine the effectiveness of the action depend on the physico-chemical characteristics of the substances being penetrated. Diffusion transfer and the ability to control the processes taking place can be used for optimal design of drugs for targeted delivery through the skin and mucous membranes.
Keywords: hydroxyapatite, fluorsubstituted hydroxyapatite; siliconglycerolatas; transmucosal permeability.

Bolotov A.N., Novikova O.O.
Experimental study of the fluidity of nanostructured magnetic fluid in a strong magnetic field – page 670
Abstract: In this paper, we studied the changes in the topography of the surface of a unit made of magnetostrictive magnetoplast under the influence of a magnetic field. Theoretical analysis has shown that in composite materials when using magnetostrictive particles with a dispersion of 10^-4÷10^-6 m, a change in the surface roughness parameters is possible in the range of 10^-7÷10^-9 m, depending on the magnetostrictive constants of the filler. Local changes in the topography of the magnetoplast surface in a magnetic field with a strength of about 560 kA/m are experimentally determined, and an assessment is made of the integral changes characterizing the surface as a whole. For the experiment, a composite material containing a powder of TeFe₂ material with a uniquely high linear magnetostriction (λ_s = 2∙10³) was chosen. It has been established that the effect of the surface nanoroughness changing is especially pronounced for relatively smooth surfaces and depends on the composition, concentration, size, and orientation of the microfine magnetic filler. For the studied surfaces of magnetoplasts, the change in the height parameters of roughness exceeds 5%. In absolute terms, the change in the topography of the surface is tens of nanometers. In precision engineering, the detected effect can be used to control frictional characteristics, in particular, to change the friction force without contact, control the flow of small doses of various reactive gases, and change the dynamics of wetting processes of solid surfaces.
Keywords: magnetostriction, magnetoplast, magnetic field, surface topography, surface roughness, composite material.

Bolotov A.N., Afanasieva L.E., Meshkov V.V.
Lubricant properties of nanodisperse magnetic oils based on novel technical liquids – page 679
Abstract: The paper presents the results of studying properties of magnetic lubricating oils synthesized on the basis of fluoroorganic fluids and triethanol. The lubricating properties of oils were determined in the boundary friction mode under medium and high contact pressures. It is shown that magnetic oils based on perfluoropolyether have higher lubricating properties than oils based on other fluids, especially in the medium load range. The anti-wear properties and aggregative stability of oil begin to deteriorate sharply at temperatures exceeding 150°С. The use of perfluoropolyether liquid as an additive to oil made it possible to improve the antiwear properties of magnetic oil at medium and high contact pressures. The lubricating properties of magnetic oils based on triethanolamine are approximately the same as those of magnetic oils based on siloxanes, but worse than those of traditional non-magnetic oils. In terms of tribological properties, the studied magnetic oils are comparable to traditional plastic and liquid lubricants. The fact that magnetic oils have magnetic properties that are anomalous for liquids expands the area of their effective application significantly.
Keywords: magnetic lubricating oil, fluoroorganic liquids, triethanolamine, nanodisperse particles, friction, wear.

Bolotov A.N., Novikova O.O.
Experimental study of the fluidity of nanostructured magnetic fluid in a strong magnetic field – page 692
Abstract: Based on magnetic fluids, new effective technical devices have been implemented, such as magnetic fluid bearings, seals, and dampers. The magnetic-viscous effect inherent to magnetic fluids can not only improve the properties of magnetic fluid units, but significantly complicate their operation after a long stop. This refers to the so-called «stop effect», which occurs due to an abnormally high limiting shear stress in a nanostructured liquid. The plastic properties of the magnetic fluid are experimentally studied depending on the following parameters: shear stress, temperature, structure formation time. The destruction of the nanostructure of the magnetic fluid begins after the shear stress exceeds a certain critical value. At stresses below the critical, but above the limiting shear stress, the displacement of the solid surface occurs by overcoming the boundary friction of the magnetic fluid on the solid surface. The experimentally established exponential course of the temperature dependence of the shear rate reflects the nature of the forces that determine the internal friction in the magnetic fluid.
Keywords: magnetic fluid, yield strength, nanodispersed particles, magnetic interaction, chain model.

Gorshkov A.I., Gribanov E.N.
Features of the mechanism of formation of morphology of aluminosilicate films on aluminum substrate – page 701
Abstract: The features of the formation of morphology of thin aluminosilicate films obtained electrochemically on an aluminum substrate from aqueous solutions of sodium silicate and sodium hydroxide have been systematically studied by atomic force microscopy. The effect of stress on the shape and characteristic dimensions of the surface elements of aluminosilicate films is shown. Films synthesized at a lower voltage (8 V) are characterized by an amorphous surface consisting of globules whose size ranges from 500 nm to 2,5 microns, for samples obtained at a higher voltage (more than 16 V), parallelepipeds with linear dimensions of 150-250 nm act as are found to be structural elements. It is established that at the first stage of synthesis, the surface of the aluminum anode is etched, and the resulting cells act as pores in which the aluminosilicate phase is formed. An assumption is made about the formation of films along the path of autocatalytic nucleation and about a direct dependence of the rate of formation of the crystalline phase on the voltage at which the synthesis is carried out.
Keywords: synthetic aluminosilicates, growth mechanism, thin films, surface morphology, electrochemical synthesis.

Doroshenko A.E., Krut’ko V.K., Musskaya O.N., Dovnar A.I., Ostrowskaya O.B., Doroshenko Ye.M., Kulak A.I.
Phase composition and biocompatibility of calcium phosphate coatings on titanium enriched with hydroxyapatite – page 708
Abstract: Calcium phosphate coatings containing brushite, calcite, and apatite were obtained by electrochemical deposition on titanium plates at room temperature, pH 5, constant current density 30 mA/cm², from CaCO₃/Ca(H₂PO₄)₂ suspension electrolyte. A layer of amorphous apatite was deposited by the biomimetic method, by keeping the coatings in a concentrated modeling solution of Simulated Body Fluid. As a result of heat treatment at 800°C, apatite crystallized into hydroxyapatite, calcite decomposed to calcium oxide, and titanium was covered with a layer of titanium (IV) oxide. Preclinical studies on rats in vivo for 3 months showed increased osseointegration of plates with calcium phosphate coatings compared to uncoated titanium. Titanium implants with calcium phosphate coatings enriched with hydroxyapatite are promising for use in neurosurgery, dentistry, orthopedics due to the absence of inflammatory reactions from the body and increased osseointegration.
Keywords: calcium phosphate coatings, brushite, calcite, SBF model solution, apatite, hydroxyapatite.

Zajogin A.P., Trinh N.H., Patapovich M.P.
Influence of the defocusing parameter of dual laser pulses on the possibility of designing thin-film cassensitive sensors – page 718
Abstract: The possibility was studied of creating thin-film gas-sensitive sensors using composite materials containing tin in their composition, which can significantly improve their characteristic. In addition, a layer-by-layer analysis of metals and multicomponent alloys was carried out under the action of dual laser pulses on a target in an air atmosphere. All experiments were carried out using a laser two-pulses multichannel atomic emission spectrometer LSS-1. In the course of this study, the processes of formation of a certain component composition of the near-surface laser plasma, as well as the influence of the defocusing parameter between doubled laser pulses upon their impact on the surface of the irradiated sample, were studied. Thus, this work illustrated the development of methods for obtaining nanoclusters of chemical elements during spectroscopic studies of laser plasma formed by the action of two successive pulses on a target and the possibility of obtaining nanofilms of both pure metals and composite alloys for subsequent practical application.
Keywords: gas-sensitive sensors, double laser pulses, laser plasma, layer-by-layer analysis, deposition of thin films, multichannel atomic emission spectrometry..

Ivanov Yu.F., Klopotov A.A., Shugurov V.V., Azhazha I.I., Petrikova E.A., Tolkachev O.S., Nikonenko A.V.
Amorphous-crystalline boron-containing coatings formed by the ion-plasma – page 725
Abstract: Using the method of high-frequency ion-plasma sputtering (magnetron highfrequency deposition under conditions of ion-plasma assisted using a gas (argon) plasma generator «PINK») on the surface of a high-entropy CoFeCrMnNi alloy of non-equiatomic composition. Boron-containing coatings of the elemental composition Al – Mg – B and Mg – Ti – B with a thickness of 3 μm are formed. Using transmission electron diffraction microscopy, it was found that the coatings are amorphous-crystalline, i.e. contain nanosized 1.5-2 nm islands of the crystalline phase located in an amorphous matrix. It is shown that the coating deposition is accompanied by the formation in the substrate layer (high-entropy alloy) adjacent to the coating of a nanocrystalline structure with a crystallite size of 25-40 nm. At the boundaries of the crystallites, particles of iron boride of the FeB and Fe₃B compositions are revealed, which indicate the penetration of boron into the substrate. The particle size of iron boride is 5-8 nm.
Keywords: ion-plasma method, high-entropy alloy, film/substrate systems, boron-containing coating, structure, mechanical and tribological properties.

Kislova I.L., Malyshkina O.V., Ivanova P.A., Ivanova A.I.
Production of barium-calcium-strontium niobate ceramics with optimal properties for practical application – page 736
Abstract: In this work, we obtained at various sintering temperatures and studied the ceramic samples of a 3-component system of barium niobate – calcium – strontium (Ca_0,28Ba_0,72)_0,25(Sr_0,61Ba_0,39)_0,75Nb₂O₆ (CSBN25) which is a nanostructured solid solution. The effect of sintering temperature on the structure and dielectric properties of CSBN25 ceramics was studied. It has been established that the CSBN25 sample obtained at a sintering temperature of 1300°С has the optimal ferroelectric properties. For this sample, the pore size does not exceed 10 – 100 nm, while for samples sintered at other temperatures, pores can reach 10 microns. Using examples of CSBN25 ceramics, we have also shown a direct relationship between the uniformity of the grain structure and their packing density with the dielectric properties of the samples: the maximum density and the value of the permittivity have the samples that have a dense, uniform grain structure not only on the surface, but also in the bulk of the samples. Increasing the sintering temperature of CSBN25 ceramics to1350°С leads to the appearance of an amorphous state in the sample bulk and, as a result, to a decrease in the dielectric constant.
Keywords: piezoelectric ceramics, barium – calcium – strontium niobate, lead-free materials, grain structure, permittivity.

Klychkov N.A., Simakov V.V., Efanova V.V., Sinev I.V.
Cross effect of isopropanol and ethanol vapor on the response of a semiconductor gas sensor – page 746
Abstract: the temperature dependencies of the response of Cu:SnO₂ films to ethanol, 2-propanol vapours, as well as ethanol with 3% vol. background impurities of 2-prophanol in the working temperature range of 250-375°C. The aim of the study was to determine the effect of the 2-propanol background impurities on the sensor response to ethanol, as well as to assess the possibility of distinguishing a steam-air mixture containing pure ethanol vapors from a gas mixture of ethanol/2-propanole by means of single-sensor signal statistical processing. The temperature dependencies analysis of the sensor response showed that the temperature at which the maximum response is observed is individual for each substance. A selective response to substances was detected. It was found that the 3% vol. isopropyl alcohol compound decreases the response to ethanol in the tested concentration and temperature range. Statistical processing of experimental data by the principal component analysis (PCA) and cross-validation of the model by the ellipsoid and nearest-neighbor showed the fundamental ability to recognize ethanol, 2-propanol and their mixture.
Keywords: semiconductor gas sensor, detection of gas mixture, tin dioxide, temperature dependence of response, principal component analysis.

Malashenko V.V., Malashenko T.I.
Effect of nanoscale defects on inelastic processes in aged alloys – page 754
Abstract: The high strain rate deformation of an aged alloy with a high concentration of GuinierPreston zones is theoretically analyzed. The analysis was carried out within the framework of the theory of dynamic interaction of defects. An analytical expression for the dependence of the dynamic yield strength on the concentration of impurity atoms has been obtained. The reasons of the different influence of Guinier-Preston zones on inelastic processes at different strain rates are analyzed. It is shown that under high strain rate deformation, nanosized defects affect the nature of the dependence of the dynamic yield stress on the concentration of impurity atoms. This dependence becomes nonmonotonic and has a minimum and a maximum. The maximum corresponds to the transition from the dominant influence of the collective interaction of dislocations on the spectral gap to the dominance of the influence of the collective interaction of impurity atoms. The minimum corresponds to the transition from dominance of dislocation drag by Guinier-Preston zones to dominance of drag by impurity atoms. Numerical estimates of the contribution of the Guinier-Preston zones to the yield strength are made. It is shown that at a high concentration of Guinier-Preston zones, this contribution is very significant. Numerical estimates are made of the concentration of impurity atoms, at which the concentration dependence has a maximum and a minimum.
Keywords: high strain rate deformation, dislocations, Guinier-Preston zones, point defects, nanomaterials.

Maraeva E.V., Permiakov N.V., Moshnikov V.A.
The features of application of eutectic melts based on indium and gallium – page 760
Abstract: In a brief review, the main trends in the use at the present time of eutectic melts based on indium and gallium (EGaIn) are considered. Examples of the use of EGaIn in transistors, capacitors, electrodes, and probe systems (including those in four-probe techniques) are given. The main properties of EGaIn and the spreading of a drop of EGaIn melts are considered, and a detailed scheme of the point-contact four-probe method is given. The main issues discussed in the application of EGaIn in the field of obtaining liquid electrodes, including the formation of gallium oxides, the possibility is revealed of the influence of the spatial environment on the EGaIn droplet and manipulation of microdroplets,. It has been established that among the works of 2022-2023, a large segment is occupied by publications in the field of flexible electronics, intelligent robots, as well as wearable devices (for example, the creation of a metatissue with an antibacterial effect and the ability to be heated with a low energy consumption) and biomedical applications (the development of smart gloves for manipulating gestures, measuring the heart rate of insects).
Keywords: eutectic melts, EGaIn, liquid probes, flexible electronics .

Molchanov S.V., Tretyakov S.A., Ivanov A.M., Kaplunov I.A.
Effect of optical processing on the surface structure of paratellurite single crystals – page 777
Abstract: The effect of optical treatment of the surfaces of a paratellurite single crystal corresponding to the (100), (110), and (001) crystallographic planes was studied. Using a NanoMap WLI1000 optical profilometer, the relief layer of the sample surface (paratellurite single crystal) was controlled. To study the influence of the polishing method, the process was carried out using three techniques – neutral polishing, acid polishing and alkaline polishing. The characteristics of paratellurite surfaces after grinding and polishing are determined. Conclusions are drawn about the predominant use of polishing with chemical reagents. The anisotropy of surfaces differing in crystallographic directions on the speed of grinding and polishing and on the characteristics of the surfaces is shown. Studies of the structure of ground and polished surfaces corresponding to crystallographic planes have shown that the maximum roughness height is observed for the (001) plane. The smoothest surface is achieved for surfaces coinciding with the crystallographic plane (110).
Keywords: paratellurite single crystals, optical surface, grinding, polishing, roughness.

Molchanov S.V., Tretyakov S.A., Kaplunov I.A., Ivanov A.M., Stepanov V.S., Tsvetkov V.P., Tsvetkov I.V., Mikheev S.A.
Micromorphology and fractal parameters of growth surfaces of single crystals of paratellurite – page 787
Abstract: This paper presents studies of the influence of growth conditions of paratellurite single crystals on the side surface of grown boules and the possibility of assessing the quality of crystals based on the values and dynamics of the roughness parameters and fractal parameters of juvenile surfaces. Two single crystals were grown under similar technological conditions and differing from each other in structural quality. Their lateral surfaces were studied using the optical interference profilometer NanoMap 1000WLI employing SPIP and Gwyddion softwares. As a result, roughness parameters of profiles, and fractal parameters of crystal surfaces along the growth direction were obtained,. It was concluded that under conditions corresponding to the formation of stable flows in the melt, the values of the surface roughness over the entire length of the crystal is less than 5 μm, and the fractal energy parameter can be used as a marker of the quality and homogeneity of crystals.
Keywords: paratellurite single crystals, untreated crystal surface, roughness parameters, fractal parameters.

Ostroushko A.A., Vylkov A.I., Zhulanova T.Yu., Russkikh O.V., Tonkushina M.O., Beketov I.V.
Influence of nanoscale additives on the sintering temperature of aluminum oxide – page 799
Abstract: As an initial sample of aluminum oxide, we used material of industrial production for the manufacture of ceramic products. Aluminum oxide powders were prepared as additives introduced into the basic material in an amount of 3% by mass obtained by electric wire explosion as well as in combustion reactions of nitrate-polymer precursor based on polyvinyl alcohol. The obtained additives were characterized in terms of the structure and particle morphology. The samples of the first type included a mixture of different modifications of aluminum oxide, the second type included hydrated aluminum oxide. The first two samples consisted mainly of unaggregated spherical nanoparticles with specific surface area of 20 and 69 m2/g, and the powder obtained in combustion reactions contained flat flake particles, it had a specific surface area of 8 m2/g. The introduction of nano-sized additives led to a shift of the dilatometric sintering curve of compacted samples to lower temperatures, up to 140 degrees maximum. The sample with the largest specific surface was more active in lowering the sintering temperature. The result obtained for the pyrolytically synthesized additive was comparable with the above-mentioned shift in the sintering curve.
Keywords: aluminum oxide, sintering, nanoscale additives, electric wire explosion method, nitratepolymer precursor combustion method.

Pan’kin N.A., Mishkin V.P.
Electronic microscopy of the surface of SCMnCr3 steel after electric spark treatment with a tungsten electrodeanode – page 807
Abstract: The method of scanning electron microscopy was used to study the surface morphology of steel SCMnCr3 after its electrospark treatment with a tungsten (without additives) anode electrode. The following structural elements have been identified: bulges, spherical and disk-shaped inclusions, cracks, pores and particles of irregular shape. Their appearance is due to high temperatures in the interelectrode gap (higher than the corresponding melting temperatures of the main electrode materials) and the non-equilibrium of the processes occurring in it. During the formation of pores, the main mechanism is the release of gases during cooling of the electrode materials in the liquid phase. Macrostresses arising from an electric spark discharge in the surface layers of the electrodes, which exceed the mechanical properties of the electrode materials, lead to the ejection of irregularly shaped solid particles into the interelectrode gap and the appearance of cracks. The appearance of sagging, round/oval inclusions, and spherical particles is associated with the interaction of the liquid phase from the interelectrode gap with the cathode surface.
Keywords: steel, tungsten, electrospark processing, morphology, electron microscopy.

Gafner Yu.Ya., Ryzhkova D.A.
Functioning features of the gas sensor based on SnO2 – page 814
Abstract: Every year modern industry increases the number of technological processes using highrisk chemicals. Therefore, for the uninterrupted work of personnel, it is necessary to minimize the possible consequences of leakage of these substances, but for this, first of all, a clear definition of the maximum permissible concentration of a particular hazardous substance in the air is required. In the last decade, nanomaterials of various types have been used as active elements for gas sensors, and gas sensors based on tin oxide have become the most popular among researchers. In this work, typical reactions of the interaction of the surface of a nanocompacted SnO₂ layer with some detectable gases were studied. It is shown that with an increase in the concentration of the analyzed gas due to its chemical absorption, the electrons previously captured by oxygen are released, which leads to an increase in the number of nanoparticles in the conducting state. This feature makes it possible to use the nanocompacted SnO₂ layer for the determination of nitrogen mono- and nitrogen dioxide in the atmosphere.
Keywords: absorption, semiconductors, nanocompacted material, gas sensors, simulation.

Skachkov V.M.
Properties of diffusion-hardening composite solder modified with vanadium powder – page 823
Abstract: The article considers the effect of vanadium metal powder on the properties of diffusionhardening solder  basedon a low-melting gallium-tin alloy and a solid component consisting of a copper-tin alloy powder. After the introduction of vanadium metal powder in the amount of 5, 10 and 15 wt.%, solder samples were subjected to heat treatment at two different temperatures – 125 and 600°C. The microhardness and thermal stability of composite diffusion-hardening solders are evaluated. It is shown that heat treatment at higher temperatures promotes the transition of solder to an equilibrium state, which leads to an increase in hardness due to the formation and distribution of intermetallic compounds, including nanoscale ones. The phases of vanadium intermetallides formed as a result of interaction with gallium were determined by X-ray phase analysis. Metallic vanadium is wetted by gallium, has limited solubility, and increases solder hardness due to precipitation strengthening.
Keywords: composite diffusion-hardening solders, metal powder, properties, microhardness, differential thermal analysis, vanadium.

Skachkov V.M., Pasechnik L.A., Medyankina I.S., Sabirzyanov N.A.
Changing the properties of diffusion-hardening solders hardened with titanium, zirconium, and hafnium powders – page 831
Abstract: This article presents the results of a study of the properties of three diffusion-hardening solders based on low-melting gallium alloys and copper-tin alloy powder after the introduction of inert metal powders of titanium, zirconium, and hafnium in an amount of 5% each, which is an additive of 15 wt.%. After heat treatment at low temperatures (125°C) in within 24 hours, and after hightemperature treatment (600°C) for 6 hours, the microhardness of the obtained composite diffusionhardening solders was evaluated. Relatively long-term heat treatment at low temperatures does not lead the composition to achieve equilibrium states, possible physico-chemical transformations do not fully occur in them, which shows an increase in the hardness of samples after high-temperature treatment. X-ray phase analysis has determined the phases formed as a result of diffusion hardening, forming micro- and nanoscale intermetallic compounds, and the metal tin released in the form of nanoscale secretions in the intergrain space. Metal filler powders, inert at low temperature to exposure, but well wetted with gallium at high temperatures, interact with it, forming nanoscale intermetallic compounds, additionally strengthening composite solders.
Keywords: composite diffusion-hardening solders, metal powder, titanium, zirconium, hafnium, properties, microhardness, differential thermal analysis.

Stolyarov V.V.
Tribological aspects of nanostructured materials – page 840
Abstract: The article is devoted to the review of structural factors influencing the tribological behavior of nanostructure metals and alloys without lubrication. The scientific significance of this topic is related to the understanding of wear mechanisms and the possibility of its prediction during long-term operation. Particular attention is focused on the effect of the grain size in the range of 0,01-10 µm, as one of the most important structural parameters. Emphasis is placed on materials with ultrafine grains obtained by severe plastic deformation, and nanocrystalline materials obtained by non-deformation methods of sputtering and deposition. It is shown that nanocrystalline films on the contact surface are more preferable for increasing wear resistance, since they are more resistant to structural-phase transformations during friction. Among pure metals, as objects without phase transformations, copper, nickel, aluminum and titanium are considered. As an example of more complex objects, alloys based on titanium (an intermetallic compound with shape memory TiNi and two phases Ti-Al-V alloy) are presented. In addition to the classical scheme of friction during macrodisplacement of the indenter on the contact surface, the fretting friction during microdisplacement is considered.
Keywords: slip, wear, friction coefficient, nanostructure, fretting, roughness.

Suliz K.V., Pervikov A.V.
Structural-phase states of the multicomponent alloy nanoparticles AlCuNiCoCrFe produced by of joint exploding wires – page 851
Abstract: In this work, for the first time, samples of nanoparticles of the multicomponent AlCuNiCoCrFe alloy were obtained by the method of joint electric explosion of wires of Al, Cu, Ni metals and N06003, NiCo29-18 alloys in an argon atmosphere. As the basic mode of wire explosion, a mode close to the matched one was chosen, which made it possible to minimize the influence of the energy of the arc stage of the discharge on the structural-phase state of the forming nanoparticles. It is shown that the obtained samples are represented by spherical particles with sizes ranging from 15 to 500 nm. The number-average size of nanoparticles of the obtained samples varies from 40 to 58 nm. The particle size distribution is described by a normal-logarithmic law, the crystal structure of the particles corresponds to substitutional solid solutions with a bcc and/or fcc lattice. An increase in the Al content in the explosion products leads to an increase in the content of the phase with a bcc lattice in the samples, while an increase in the Cu content leads to an increase in the phase with a fcc lattice. The resulting samples can be used in electrocatalysis.
Keywords: nanoparticles, high-entropy alloys, structural-phase state, electric explosion, current, voltage, powder.

Suliz K.V., Sdobnyakov N.Yu., Pervikov A.V.
Structural-phase states of the multicomponent alloy nanoparticles CoMoFeNiCu produce by of joint exploding wires – page 861
Abstract: Using method of the joint electric explosion of wires of various metals/alloys, for the first time nanoparticles were obtained of a multicomponent alloy with high activity in the ammonia decomposition reaction. It is shown that the obtained samples are represented by spherical particles with an average size of about 40 nm. The crystal structure of nanoparticles contains fcc, bcc phases, as well as a phase corresponding to an intermetallic compound. Energy dispersive analysis data show that in the obtained samples two types of copper segregation in the of particles are observed: enrichment in the central region of the particles and segregation on the surface with formation of a structure characteristic of «Janus» particles. The data obtained indicate the need to involve atomistic modeling methods in the search for optimal quantitative compositions of nanoparticles of multicomponent alloys to provide the necessary desirable structure and functional properties. The prospects for applying atomistic simulation to high-entropy alloys are noted.
Keywords: nanoparticles, high-entropy alloys, exploding wires, catalysis, powder.

Tumarkina D.D., Butkovskii O.Ya., Bolachkov A.V., Burtsev A.A.
Surface topology of mixing entropy after two-pulse laser ablation of stainless steel – page 869
Abstract: The paper presents experiments on crystallization from a melt with an analysis of the morphology of the emerging crystal structures, showing examples of the formation of dendritic crystals. Using energy dispersive X-ray analysis, studies of the microelement analysis of the areas of effect of two pulsed laser beams on the surface of stainless steel have been carried out for irradiation parameters corresponding to the appearance of dendritic structures in the area of effect. It is shown that in the dendritic regions concentrations of all the components of AISI 304 stainless steel are equalized. Estimation of the entropy of mixing from experimental data showed that in the area of surface dendrites or their accumulations, the surface entropy of mixing corresponded to its value for a high-entropy alloy. Based on the maximum entropy production principle, the phase transition temperature was calculated. Although dendritic crystallization should reduce the entropy of the system, experiments show that the entropy of the alloy increases. Preliminarily it can be concluded that this process is associated with a high oxygen content in the region of dendritic crystal formation after laser irradiation. The results presented in this work allow us to conclude that the formation of structures with complex morphology occurs after thermal oxidative ablation.
Keywords: two-pulse laser ablation, dendritic crystals, high-entropy alloys, entropy of mixing, entropy conductivity.

Shomakhov Z.V., Nalimova S.S., Rybina A.A., Buzovkin S.S., Kalazhokov Z.Kh., Moshnikov V.A.
Improving the sensor characteristics of binary and ternary oxide nanosystems – page 879
Abstract: Currently, adsorption gas sensors are of great interest for environmental monitoring. The approaches to improving their properties include synthesis of nanostructured materials of various shapes and modification of the metal oxide chemical composition. The aim of this work is to develop ways to improve the sensor properties of zinc oxide nanowires by changing the surface structure during processing in solutions of tin and iron compounds, as well as adding special precursors during their synthesis. The layers consisting of zinc oxide nanowires were produced by hydrothermal method. Ternary Zn-Sn-O and Zn-Fe-O nanosystems were synthesized as a result of processing of zinc oxide nanowires in solutions containing potassium stannate and iron sulfate, respectively. ZnO nanowires were also synthesized in a solution containing sodium bromide in addition to the general precursors. The surface chemical composition was analyzed using X-ray photoelectron spectroscopy. Sensor properties were investigated by detecting acetone, isopropanol and methanol vapors. It was shown that the sensor response of the produced samples exceeds the response of the initial zinc oxide nanowires. The samples of Zn-Sn-O ternary oxide system have the best response. The improvement of the sensor response may be associated with an increase in the content of adsorbed oxygen ions on the surface of the samples, the presence of metal cations with different properties as well as the formation of heterostructures.
Keywords: gas sensors, metal oxides, nanomaterials, zinc oxide, X-ray photoelectron spectroscopy, adsorption centers.

5. NANOCHEMISTRY – page 888

Belov D.V., Belyaev S.N., Yunin P.A., Nazarov A.A.
Formation of copper clusters in the process of biocorrosion of aluminum alloys by microscopic fungi – page 888
Abstract: In this work, biocorrosion of D16T and AMg6 aluminum alloys under the influence of microscopic fungi was studied. It has been shown that micromycetes produce reactive oxygen species – superoxide anion-radical, hydrogen peroxide, which initiate biocorrosion of metals. The composition products of biocorrosion of D16T and AMg6 after exposure of the alloys on the lawn of a consortium of micromycetes was determined by energy-dispersive X-ray spectroscopy. An X-ray phase study of alloy biocorrosion products was carried out. Scanning electron microscopy and X-ray diffraction analysis show the formation of nanosized and submicron copper clusters. A physicochemical mechanism of biocorrosion of aluminum alloys by microscopic fungi is proposed. An assumption is made about the mechanism of operation of the «zerovalent metal – hydrogen peroxide» systems, which can trigger a cascade of reactions leading to the destructive oxidation of metals. The paper attempts to explain the role of microfungal community biofilms as the main factor in the mycological corrosion of metals.
Keywords: biocorrosion, microbiological corrosion, aluminum alloys D16T, AMg6, zerovalent aluminum, zerovalent copper, microscopic fungi, reactive oxygen species, superoxide anion radical, hydrogen peroxide, copper clusters.

Bibanaeva S.A., Bogdanova E.A., Skachkov V.M.
Synthesis and investigation of functional characteristics of composite materials based on nanoscale hydroxyapatite and synthetic zeolites – page 913
Abstract: The article discusses the possibility of obtaining composite materials based on nanostructured hydroxyapatite synthesized by precipitation from solution and synthetic zeolites by mechanochemical synthesis. The synthesized samples are certified using modern physico-chemical methods of analysis. The influence of the qualitative and quantitative composition of the composite and the temperature treatment modes on the sintering processes and the strength characteristics of the studied samples is showed. It has been experimentally established that the maximum strength characteristics and constant composition are possessed by a sample based on hydroxyapatite, the content of the reinforcing additive in which is 15 wt.%. It was also found that the hydroxyapatitezeolite composite exhibits sorption properties against heavy metal ions and fluorine ions. The studies carried out allow us to recommend the samples obtained for further research in order to introduce it into medical practice, but also as a sorption material for the extraction of ions from aqueous solutions.
Keywords: hydroxyapatite, synthetic zeolites, composite materials, microhardness, sorption.

Bibanaeva S.A., Skachkov V.M.
Sorption of heavy metals from aqueous solutions with synthetic zeolites – page 924
Abstract: The work is devoted to the study of the possibility of using synthetic aluminosilicate zeolites obtained from recycled solutions of alumina production by the hydro-alkaline method as sorbents of heavy metal ions (copper, zinc and iron), as well as fluorine and chlorine ions from slightly acidic aqueous solutions. Natural zeolite and graphite were used as comparison samples under the same conditions. The chemical qualitative and quantitative composition, morphology of the initial reagents and the resulting solutions were studied. It has been established that synthetic zeolite exhibits sorption properties with respect to heavy metal ions that exceed the indicators under the same conditions for comparison objects. Also, positive results were obtained during the sorption of chlorine and fluorine ions. The conducted studies allow us to recommend the obtained samples for further research in order to introduce it not only for the extraction of various ions from aqueous solutions, but also for use in various industries.
Keywords: wastewater treatment, synthetic zeolite, sorption, heavy metals, aluminosilicate.

Blinov A.V., Golik A.B., Gvozdenko A.A., Kastarnova E.S., Orobets V.A., Yakovenko A.A., Bakholdina T.N.
Development of a biologically active nanosystem based on riboflavin, a microelement of copper and L-lysine amino acid – page 930
Abstract: А biologically active nanosystem based on riboflavin, copper microelement and the amino acid lysine copper lysinatoriboflavinate has been developed. The obtained sample of the biologically active additive was studied by a complex of modern methods of analysis, namely: spectrophotometry, scanning electron microscopy, spectrophotoluminescence spectroscopy. In addition, computer quantum chemical modeling was carried out. It has been established that the most energetically favorable model of a biologically active nanosystem based on riboflavin, a trace element of copper and lysine is a model in which riboflavin is bound to the copper ion through the enol oxygen at C₂ and the neighboring nitrogen heteroatom N₃, and lysine is bound to the copper ion through the carboxyl and amino groups in α position. As a result of the analysis of micrographs of a biologically active nanosystem based on riboflavin, copper microelement and lysine amino acid, it was found that the particles have an acicular structure, the width of individual crystals is from 100 to 300 nm, and the length reaches several microns. The energy-dispersive X-ray spectra of a biologically active nanosystem based on riboflavin, the microelement copper, and the amino acid lysine coincide with the theoretical concepts of the structure of the elements under consideration. The analysis did not show the presence of impurity compounds, which may allow us to judge the high purity of the developed compound.
Keywords: trace element copper, essential amino acids, quantum chemical modeling, vitamin B2.

Blinova A.A., Kastarnova E.S., Pirogov M.A., Kuznetsov Ye.S., Leontiev P.S., Filippov D.D.
Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid» – page 940
Abstract: In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles – essential amino acid» was determined using quantum chemical simulation. To begin with, quantum chemical simulation of individual molecules of manganese silicate and essential amino acids was carried out, after which molecular systems «manganese silicate nanoparticles – essential amino acids» were modeled, in which an oxygen atom attached to silicon atom in manganese silicate was combined with an ionized amino group of amino acids. As a result, it was found that the molecular systems «manganese silicate nanoparticles – essential amino acids» are energetically advantageous and chemically stable. Based on the data obtained, it can be concluded that the optimal configuration of these molecular systems is the interaction of manganese silicate with lysine through the ionized α-amino group of lysine. This molecular system has the highest values of the difference in total energy (ΔE = 73.268 kcal/mol) and chemical hardness (η = 0.144 eV), which are indicators of energy benefits and chemical stability of molecular system. After mixing manganese acetate, L-lysine and sodium silicate, manganese silicate nanoparticles stabilized with L-lysine were obtained.
Keywords: manganese silicate nanoparticles, essential amino acids, quantum chemical modeling, lysine, IR spectroscopy.

Golovanova O.A., Kiselev V.M.
Mathematical modeling of formation of nanocrystalline calcium oxalate under physiological conditions – page 950
Abstract: For the first time, a physicochemical model of the formation of poorly soluble compounds in the kidney nephron was developed on the basis of a mathematical description of the ideal displacement reactor. As a result of mathematical modeling, it was found that under normal physiological conditions, the formation of a solid phase is not the dominant process, which explains the absence of crystalline formations in the kidneys in healthy people. An increase in the concentration of precipitate-forming ions, corresponding to certain conditions of the human body, leads to the occurrence of local high supersaturations in certain areas of the nephron, which can lead to the formation of solid phase nuclei, their fixation and further growth. It is shown that the calculations of material balances, flow movements, as well as the concentration profiles of components in the nephron determine the possibility of predicting the behavior of the model system with variations in the parameters and conditions that affect the course of the crystallization process (concentration, fluid flow, hydrodynamic regime, etc.), which will allow developing effective methods for the prevention and treatment of urolithiasis, including the dissolution of already formed aggregates.
Keywords: crystallization, calcium oxalates, saline, model, plug flow reactor, nephron, material graph.

Golovanova O.A., Tomashevsky I.A.
Synthesis of nanocrystal calcium carbonate from bile in the presence of amino acids – page 962
Abstract: In this paper, we studied the effect of amino acids in the composition of bile, the formation of various modifications of calcium carbonate (aragonite, vaterite, calcite). In this work, 22 samples of calcium carbonate in bile were synthesized by varying the concentrations of amino acids (histidine, methionine, arginine and tryptophan). For the amino acids methionine and arginine, their stabilizing effect with respect to metastable aragonite has been proven: with an increase in their concentration in bile, an increase in the mass fraction of aragonite in the composition of the solid phase occurs. Optical microscopy showed the presence of vaterite spherulites in all obtained powders. The results of photon correlation spectroscopy correlate with the data of X-ray phase analysis. It is shown that calcium carbonate microparticles with a radius of less than 10 µm are represented by three fractions. It has been shown that syntheses involving histidine and tryptophan, in which, with increasing amino acid concentrations, an increase in the proportion of the small-sized fraction and a decrease in the proportion of the large-sized ones are observed. Thus, all studied amino acids have the potential to be used as medicines for the treatment and prevention of nanocholelithiasis.
Keywords: gallstones, crystallization, calcium carbonates, amino acids, additives, vaterite, radius, morphology.

Zaritovskii A.N., Kotenko E.N., Grishchuk S.V., Glazunova V.A., Volkova G.K.
Synthesis of carbon nanomaterials by means of microwave-assisted catalytic pyrolysis of cellulose – page 973
Abstract: The growing demand for carbon nanotubes, which are typical representatives of the class of carbon nanomaterials and have unique physical and chemical properties, necessitates the search for available and renewable hydrocarbon resources for their production and development of an energyefficient and a highly productive synthesis method. The prospects of using lignocellulosic biomass and its wastes as a carbon source for the synthesis of carbon nanotubes by means of microwave catalytic pyrolysis are considered. The expediency of research in this direction is emphasized. It is noted that one of the parameters responsible for the process of pyrolytic synthesis of carbon nanotubes is the concentration of microwave radiation absorber, which determines pyrolysis temperature. The effect of changing the concentration of microwave absorber in reaction mixture on the catalytic synthesis of multi-walled carbon nanotubes during microwave pyrolysis of cellulose has been studied. It is shown that a change in the microwave acceptor content from 10 to 30% is accompanied by an increase in the concentration of multi-walled carbon nanotubes of disordered morphology in reaction mixture. A twostage pyrolysis-synthesis process is suggested. The results of transmission electron microscopy and Xray phase analysis of the obtained products are considered.
Keywords: plant raw materials, carbon nanotubes, cellulose, microwave absorbers, concentration, microwave processing, pyrolysis.

Krut’ko V.K., Maslova L.Yu., Musskaya O.N., Kulak A.I.
Formation of biomimetic apatite on calcium phosphate foam ceramics in standard and carbonate-free model solutions – page 982
Abstract: The biomimetic apatite was formed in the carbonate-free Simulated Body Fluid model solutions of standard composition on calcium phosphate foam ceramics, consisting of α/β-tricalcium phosphate and β-calcium pyrophosphate. The apatite phase composition was determined by the composition of Simulated Body Fluid solution used during soaking. The equilibrium shift in the model solution during the interaction of calcium phosphate foam ceramics with ions of the solution leads to the apatite precipitation in the aggregated particles form. The excess content of H⁺ ions in carbonatefree Simulated Body Fluid leads to pH sharp fluctuations and the inclusion of hydrated СaClH₂PO₄ impurity into apatite spherulites. An increase in the soaking time in Simulated Body Fluid model solutions to 21-28 days leads to coarsening of apatite spherulites to 5-6 µm. The foam ceramics surface morphology after soaking changes insignificantly with a slight decrease in the through porosity by 1-3% and two times increase in static strength due to the healing of microdefects in the foam ceramics structure.
Keywords: calcium phosphate foam ceramics, tricalcium phosphate, SBF (Simulated Body Fluid), biomimetic apatite, spherulites.

Menshikov S.Yu., Malyshev A.N., Kurmacheva V.S., Tonkushina M.O., Ostroushko A.A.
The effect of FeSO4 and nanocluster polyoxometalates on the oxidation of phenol persulfate in an alcohol medium – page 992
Abstract: The catalytic properties of FeSO₄, nanocluster ferro-molybdenum polyoxometalate {Mo₇₂Fe₃₀} and nanocluster molybdenum polyoxometalate {Mo₁₃₂} have been studied during the oxidation of phenol in ethanolisobutanol solution with persulfate. To determine the oxidation products, phenol, ethanol and isobutanol of an acidic nature, sulfonic cation exchanger KU-2 (the grade of ion exchange resin established by the state standard of the Russian Federation GOST 20298-74) was added to the reaction mixture in each experiment to catalyze the esterification reaction of acid oxidation products with the initial alcohols. Acid esterification products were identified by the vapor-phase chromatography method with a mass spectroscopic detector. According to the conversion of phenol, ethanol and isobutanol, the catalytic properties of a homogeneous FeSO₄ catalyst (similar to Fenton’s reagent) with heterogeneous catalysts (polyoxometalates) were compared. These data suggest the possibility of further searching for heterogeneous catalysts containing Fe and Mo in their composition during the destruction of phenol by peroxide compounds.
Keywords: polyoxometalate, Keplerate, FeSO4, catalytic properties, phenol oxidation in ethanol-isobutanol medium, potassium persulfate, gas chromatography mass spectrometry.

Musskaya O.N., Krut’ko V.K., Glazov I.E., Kulak A.I.
Liquid-phase synthesis of calcium phosphates in the presence of gallic acid – page 1000
Abstract: Acid, medium, and basic calcium phosphates were obtained by liquid-phase synthesis from aqueous solutions of calcium chloride and ammonium hydrogen phosphate at Ca/P molar ratios of 1,0-1,67 and pH 5-11 in the presence of a polyphenol compound (gallic acid). Using X-ray phase analysis and IR spectroscopy, it has been shown that brushite is formed in a slightly acidic medium (pH 5-6) at a Ca/P molar ratio of 1,0, the unit cell size of which can decrease in the presence of gallic acid. In an alkaline environment (pH 8-11), the polyphenolic compound chelates calcium ions, which leads to the formation of amorphized calcium phosphate, which after heating at 800°C turns into β-tricalcium phosphate and hydroxyapatite. It was found that the presence of gallic acid promotes the formation of basic calcium phosphate at a lower molar ratio (Ca/P 1,5) than for stoichiometric hydroxyapatite (Ca/P 1,67). It has been shown by thermal analysis that the liquid-phase synthesis of calcium phosphates in the presence of gallic acid promotes the transformation of brushite into calcium pyrophosphate, and amorphized calcium phosphates into tricalcium phosphate and hydroxyapatite, upon high-temperature treatment.
Keywords: gallic acid, liquid-phase synthesis, brushite, amorphized calcium phosphates, hydroxyapatite, tricalcium phosphate, calcium pyrophosphate.

Nalimova S.S., Shomakhov Z.V., Chuprova A.D., Guketlov A.M.
Synthesis and diagnostics of gas-sensitive nanostructures based on molybdenum compounds – page 1009
Abstract: In recent years, various transition metal dichalcogenides have been widely investigated, which are of interest for many applications, including gas sensors. In this work, some gas-sensitive nanostructures based on molybdenum disulfide and molybdenum oxide were synthesized by hydrothermal method. The surface chemical composition of the samples was studied by X-ray photoelectron spectroscopy. The gas-sensitive properties of the synthesized structures to isopropyl alcohol and acetone vapors at different working temperatures were analyzed. It was shown that as a result of heat treatment at 150°C, partial oxidation of molybdenum disulfide occured. Annealing of MoS₂ samples at 400°C led to complete oxidation to MoO₃. Analysis of the gas-sensitive properties of the structures showed that molybdenum oxide has the maximum response to isopropyl alcohol and acetone vapors in the entire temperature range under study. Both molybdenum disulfide and molybdenum oxide show a better response to isopropyl alcohol vapors compared to acetone vapors.
Keywords: chemisorption gas sensors, molybdenum disulfide, molybdenum oxide, X-ray photoelectron spectroscopy.

Ostroushko A.A., Tonkushina M.O., Zhulanova T.Yu., Kudyukov E.V., Golub A.Ya., Russkikh O.V.
Peculiarities of texture formation in strontium hexaferrite-based materials when produced from organic nitrate precursors – page 1017
Abstract: The processes of strontium hexaferrite (permanent magnet material) fabrication in combustion reactions followed by heat treatment of organic nitrate precursors containing glycine or polyvinyl alcohol have been studied. The formation of iron-glycine complexes of organic precursor components affects the formation of the morphology of the obtained samples. When using glycinecontaining systems during combustion, a branched fibrous texture of the material with extended internal cavities with elongated oxide particles emerges. Such samples have a higher coercivity; the external magnetic field has no significant influence on the texture formation during combustion. It was established that charges are generated in precursors during their combustion, which manifests itself in the appearance of a potential difference between the ground and the precursor. In this case, the appearance of lower intensity charges allows us to obtain samples with higher magnetization, as well as with a greater ability to increase the magnetic characteristics during further thermomagnetic processing.
Keywords: strontium hexaferrite, synthesis, organic nitrate precursors, magnetic properties, texturing.

Sviridova T.V., Yakubovskaya Z.A., Odzhaev V.B., Sviridov D.V.
Mechanism behind structural changes accompaning the solid-state polymerization in the molybdenumvanadium mixed oxide films – page 1029
Abstract: In this paper we investigate the changes in the surface topology of inorganic polymerderived films resulted from photostimulated polymerization. With the use of the atomic-force microscopy, the surface structure changes of mixed molybdenum-vanadium oxide thin films (V₂O₅:MoO₃ = 3:2) resulted from the UV light-induced polymerization was investigated. The analysis of atomic-force images evidenced that the solid-state polymerization in the mixed oxide films obtained by condensation of corresponding oxoacids occurs through 3D mechanism. As the result of exposure, MoO₃/V₂O₅ films lose the intrinsic anisotropy which is due to the directional agglomeration of belt-like mixed oxide oligomers. The photopolymerization processes in the mixed oxide film yield agglomerates of nuclei built from the faceted nanometer-sized pseudocrystallites. The exposure is also accompanied with solid-state recrystallization of initially amorphous oxide resulting in the rougher relief of the exposed film. The selective acidic etching uncovers the latent structure of the film, this etching being accompanied with pseudocrystallite dispergation that results in the smoothing of the microrelief of the oxide film surface. These structural features of photosensitive mixed oxide MoO3/V2O5 films facilitate their application as the inorganic photoresists.
Keywords: photopolymerization, molybdenum-vanadium mixed oxides, thin films, nanostructure, inorganic photoresists, atomic force microscopy.

Suprunchuk V.E.
Evaluation of the properties of the fucoidan/Fe3O4 nanocomposite as a transport agent of covalently bound molecular cargo – page 1039
Abstract: Magnetically controlled transport of drugs with targeted release of molecular cargo expands the possibilities of clinical therapy. This article explores the possibility of creating nanoparticles based on fucoidan modified with magnetite for biomedical purposes. The possibility of immobilizing a modelling fibrinolytic enzyme with a cross-linking agent was studied. The maximum loading of the enzyme is 2.06±0.09% of the mass. The particle size with immobilized alteplase according to scanningelectron microscopy was 94.4±24.3 nm, hydrodynamic diameter – 370 nm, zeta potential – -1.66±0.06 mV. The saturation magnetization of the sample is 6 emu/g. To understand the mechanisms of molecular load release, five kinetic models were applied to the results obtained: zero order, Weibull, Hill equation, Higuchi, Korsmeyer-Peppas. The use of mathematical modeling showed that the best model for describing this process is the Korsmeyer-Peppas kinetic equation (r² = 0.97), and the release process is controlled by the Fick diffusion. The resulting biocomposite material is a promising candidate as a nanocarrier for an enzymatic agent.
Keywords: fucoidan, magnetite, magnetic nanoparticles, targeting, targeted delivery, alteplase, release kinetics, variable magnetic field.

Turovtsev V.V., Chernova E.M., Miroshnichenko E.A., Orlov Yu.D.
Effect of free valence on the electronic structure of n-alcohol radicals – page 1049
Abstract: The paper presents the results of a study of the effect of free valence (when a hydrogen atom is separated) on the electronic structure of n-alcohol radicals by the example of radicals of nheptanol derivatives (C●H_2–(CH₂)₆OH, CH_3–C●H-(CH₂)₅OH, C₂H_5–C●H-(CH₂)₄OH, C₃H_7–C●H-(CH₂)₃OH, C₄H_9–C●H-(CH₂)₂OH, C₅H1_1–C●H-CH₂OH, C6H_13–C●H-OH, C7H_15-O●). Geometry optimization and the electron density distribution in these compounds was obtained by the density functional method B3LYP/6-311++G(3df,3pd) 6d 10f. The electronic structure of the selected molecules and radicals was investigated within the framework of the «quantum theory of atoms in a molecule» (QTAIM): the electronic parameters of atoms and atomic groups were calculated, the spin density distribution was studied, the concepts of «radical center» and «free valence» were quantitatively characterized. The inductive effect and the tolerability of atomic groups are considered, and a qualitative scale of group electronegatives is compiled. The disturbing effect of various atomic groups, including those containing free valence, on the hydrocarbon chain is compared by comparing the integral parameters of the groups included in the compounds under study with the parameters of the «standard» groups.
Keywords: quantum theory of atoms in molecules, electron density, electronegativity, inductive effect, free valence, radical center.

Khizhnyak S.D., Ivanova A.I., Volkova V.M., Barabanova E.V., Pakhomov P.M.
Green synthesis of silver nanoparticles. Complementary techniques for characterization – page 1059
Abstract: The work presents the results of green synthesis (biosynthesis) of silver nanoparticles using aqueous extracts of maple and oak leaves. The efficiency of the synthesis, size and shape of the formed nanoparticles were studied using UV-visible spectroscopy, dynamic light scattering, atomic force microscopy and scanning electron microscopy techniques. It was found that the formation of silver nanoparticles is accompanied by the appearance of a plasmon resonance band in the electronic spectra of aqueous extracts, the maximum of which depends on the concentration of silver nitrate and is in the range of ~420-429 nm in the spectra of maple leaves, and in the spectra of oak extracts there is a shift towards longer wavelengths ~425-435 nm, which correspond to the formation of nanoparticles of larger size. According to the dynamic light scattering data, the size of nanoparticles in the maple extracts is of about 60-68 nm and in the oak samples of ~107 nm. The differences in the size and shape of nanoparticles obtained in the maple and oak phytoextracts detected by atomic force microscopy and scanning electron microscopy are explained by the different composition of bioactive substances in the plants involved in the reduction of silver ions and stabilization or modification of the surface of silver nanoparticles.
Keywords: green synthesis, silver nanoparticles, surface plasmon resonance, scanning electron microscopy.

Cherkesova N.V., Mustafaev G.A., Mustafaev A.G.
Gate dielectric nitrization and effect on changes in the density of interlayer states of MOS structures – page 1070
Abstract: The processes occurring in the silicon-oxygen-nitrogen system are of great practical importance, since dielectric layers made from materials of this system are widely used as barriers to the penetration of impurities, elements of storage capacitors, field insulating layers, etc. Interest in the creation of such dielectrics has increased in connection with the use of the rapid thermal annealing stage in technological processes, which are accompanied by the appearance of fast surface states and mechanical stresses on the interface. As a result of the study, it was determined that the change in the threshold voltage in MDS structures is associated with the capture of electrons by the traps formed in the bulk of the semiconductor. MDS structures with nitrided oxide have better stability than conventional oxide. Studies have shown that the suppression of the formation of states at the interface depends on the degree of nitriding. The characteristics of MDS structures under the influence of irradiation substantially depend on the temperature and duration of fast thermal nitrization.
Keywords: metal–dielectric–semiconductor, silicon oxynitride, nitrization, gate dielectric, silicon dioxide, heat treatment.

Shkrumeliak V.A., Golovanova O.A.
Synthesis and study of the structure of lanthanum (III) compounds and cerium (III) with aspartic acid – page 1080
Abstract: A significant part of modern research is devoted to synthesis and study of the structure of compounds of rare earth elements with bioligands – these are those ligands that participate in biochemical processes. Compounds of rare earth elements with amino acids are of particular interest to study, since they are the most important bioligands, natural nanoscale molecules. In the course of the work, compounds of lanthanum (III) and cerium (III) with aspartic acid were synthesized. White crystalline precipitates were obtained for the «La-Asp» (1:2) and «Ce-Asp» (1:3) systems. With the help of optical microscopy, the fundamental difference between the crystals of synthesized compounds (in shape and size) from the crystals of the starting substances used for synthesis is proved. The results of IR-Fourier spectroscopy showed that metal ions interact with the carboxyl group of aspartic acid. The results obtained during the spectrophotometric analysis of the filler fluid for the «La-Asp» system (1:2) made it possible to simulate the spatial structure of this compound taking into account the amount of aspartic acid bound to lanthanum (III) ions. The synthesized compounds are promising for their further use in medicine.
Keywords: rare earth elements, complex compounds of lanthanum (III) and cerium (III), amino acids, aspartic acid, ligands.

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Foreword – page 7

1. EXPERIMENTAL STUDIES OF NANOPARTICLES, NANOSYSTEMS, AND NANOMATERIALS – page 8

Anufriev I.E., Muratova E.N., Korolev D.V., Shulmeister G.A., Valeev R.G., Moshnikov V.A.
Development of a manual extruder for liposome homogenization – page 8
Abstract: Medications using liposomes are of great interest in pharmaceuticals. They increase the therapeutic index of the drug by enclosing the medicinal substance inside a biocompatible lipid envelope, which releases the solution only in the required area. Such drugs have already shown their effectiveness in the treatment of diseases related to oncology, dermatology, neurology, surgery, etc. To use liposomes for these purposes, it is necessary that their size be in the range from 50 to 200 nm. There are several ways to create vesicles of this size, but mostly they use either ultrasound exposure to a liposome solution or extrusion. The extrusion method is a method that allows to obtain the most homogeneous solution from liposomal particles. For extrusion, a special device – an extruder is required. It is a system that passes a liposomal solution under pressure through a filter with a certain pore size. In this paper, the process of liposome extrusion, types of liposomal extruders are considered and their pros and cons are evaluated, a model of a manual extruder capable of homogenizing up to 20 ml of solution was also developed. Different materials were considered and used for the construction of this device. The inspection of the extruder showed its operability and showed the advantages of using extrusion compared to the ultrasound exposure method.
Keywords: extrusion, liposomes, homogenization, membrane, porous aluminum oxide, extruder, 3D modeling.

Apekov A.M., Shebzukhova I.G.
Orientational dependence of the interphase energy of low-temperature modification of titanium at the boundary with an organic liquid – page 17
Abstract: Calculations of the interphase energy of low-temperature modification of titanium at the boundary with nonpolar organic liquids are carried out within the framework of the electron-statistical method, corrections to the interphase energy for the dispersion interaction of Wigner-Seitz cells and the electron density oscillation in the transition layer, the polarization of surface metal ions and organic liquid in the field of a semi-infinite metal are obtained. When calculating the interphase energy, changes in all components of the metal bond energy in the transition layer are considered – the eigenenergies of the electron gas, the energies of the interaction of the electron gas with ions. The effect of an organic liquid on the orientational dependence of the interphase energy of alpha-titanium and the corrections to the interphase energy taking into account the permittivity of the organic liquid is established. It is shown that the dispersion and oscillation corrections increase the interphase energy, and the polarization correction reduces the interphase energy. A sharp anisotropy of the interphase energy and corrections is obtained for this titanium structure.
Keywords: interfacial energy, polarization correction, dispersion correction, electron-statistical method, non-polar organic liquid, titanium.

Barbin N.M., Yakupova L.V., Terent’ev D.I., Kuanyshev V.T.
Decomposition of fullerene C₂₈ in a nitrogen atmosphere – page 24
Abstract: A study of the behavior of С₂₈ fullerene when heated in a nitrogen atmosphere was conducted. The calculations were made using the thermodynamic modeling method, which consists in a complete thermodynamic analysis of the system using the TERRA software complex. The range of minimum and maximum heating temperatures was 273-3373 K and pressure was 0,1 MPa. A graph of the carbon balance in the С₂₈ – N₂ system was built, chemical reactions were determined, temperature intervals were allocated for each reaction. Temperature intervals of the thermal stability of carbon nanoparticles in the condensed and vapor phases are established. In the gas phase, С₂₈ steam shows increased thermodynamic stability and only reacts with vapors at high temperatures, as evidenced by a sharp decrease in its content. The equilibrium constants of the reactions are calculated, and graphs of the dependence of the equilibrium constants of the reactions on temperature are given. For each reaction, the calculated data were approximated by the linear dependence.
Keywords: fullerenes, carbon nanoparticles, thermodynamic modeling, physical and chemical process.

Bernatskii D.P., Pavlov V.G.
The effect of the interaction of barium atoms on the surface of the rhenium field emitter on the work function – page 31
Abstract: Modification of the emission surface on a nanometer scale during adsorption of barium atoms on the surface of a rhenium field emitter was investigated using field electron and desorption microscopy. Field electronic images of the emitter surface reflecting the localization of barium atoms on the emitter surface, representing the quasi-spherical surface of a rhenium single crystal, were obtained. The influence of the temperature of the emitter with adsorbed barium on the change in the emitter work function is shown. Deposition at room temperature leads to the appearance of a dependence of the work function on the concentration of adsorbate with a minimum in the area of optimal coating. Annealing of the emitter at T = 600 K after deposition of each portion of barium causes the minimum to disappear. After reaching the minimum value (optimal coverage with adsorbed atoms), the work function remains constant with an increase in the number of adsorbed barium atoms on the surface of the emitter. A sharp change in the localization of barium atoms due to a phase transition with the formation of islands in the region of the rhenium face was detected on the field electronic image. The change in the nature of the dependence of the work function is associated with a phase transition in the barium film with the formation of barium islands. The concentration of barium in the islet is constant and corresponds to the optimal coating.
Keywords: field emitters, field electron and desorption microscope, adsorption, rhenium, barium.

Blinov A.V., Shevchenko I.M., Pirogov M.A., Gvozdenko A.A., Golik A.B., Leontev P.S.
Investigation of the effect of the molar ratio of reagents on the dimensional and structural characteristics of cobalt hexacyanoferrate nanoparticles – page 39
Abstract: In this work the influence of the molar ratio on the dimensional and structural characteristics of cobalt hexacyanoferrate nanoparticles was studied. The synthesis was carried out by chemical method in an aqueous medium using potassium hexacyanoferrate and cobalt nitrate. As a result of the study of samples by the method of dynamic light scattering, the values of the hydrodynamic radius of the samples were obtained. It was found that the minimum size (R = 76 nm) has a sample with a molar ratio K₃[Fe(CN)₆] : Co(NO₃)₂= 4 : 1. Scanning electron microscopy revealed that cobalt hexacyanoferrate samples are irregularly shaped aggregates consisting of nanoparticles with a diameter of 50 to 150 nm. As a result of X-ray phase analysis, it was found that the samples have a face-centered cubic crystal structure (Fm 3 m). According to the Debye-Scherrer equation, the average size of crystallites in the samples is from 17 to 20 nm.
Keywords: transition metal hexacyanoferrates, cobalt hexacyanoferrate, cobalt nitrate, scanning electron microscopy, dynamic light scattering, powder diffractometry, hydrodynamic radius.

Bolshakova N.N., Druginina N.Yu., Ivanova A.I., Pavlova D.N., Ped`ko B.B., Semenova E.M.
Repolarization properties of copper-containing crystals of triglycine sulfate – page 50
Abstract: The paper presents the results of the analysis of experimental dielectric hysteresis loops and field dependens of polarization switching of initial and annealed crystals of triglycine sulfate, doped copper (the concentration range (4,2–8,7) 10^-3 wt.%). It has been experimentally established that their dielectric hysteresis loops do not have distortions. It has been found that the relative and effective permittivities and switchable polarization increase with increasing impurity concentration in crystals of TGS:Cu²⁺. The field dependences of the effective permittivity have extrema: before annealing the samples, the maxima of the ε_eff(E) curves correspond to a field value of about (20-40)∙10_³ V∙m^-1, and for annealed samples these fields have a value of ~(15-30)∙10³V∙m^–1. Annealing of the samples increases the mobility of domain walls, which promotes the transformation of lenticular nuclei of domains into lamellae.
Keywords: triglycine sulfate, repolarization, domain structure, switching processes, hysteresis, permittivity.

Golovanova O.A.
Study of calcium oxalate nanocrystalline structures and kinetics of calcium oxalate deposition – page 61
Abstract: Calcium oxalates, represented by wavellite CaC₂O₄·H₂O and weddellite CaC₂O₄·2H₂O (the most stable forms), are the main components of stones in the genitourinary system, and are also part of dental, gallstones, and other mineral deposits. It is known that modern approaches to the study and modeling of crystallization processes make it possible to analyze the influence of a number of factors (exogenous and endogenous) arising at various levels of organization: from atoms and molecules to macroscopic processes occurring in industrial devices. The process of crystallization, taking into account the variety of acting factors and forms of crystal structures, consists of two main stages: formation of a solid phase nucleus and its growth (formation of a solute crystal). In this work, using modern approaches, the physicochemical and kinetic patterns of crystallization of calcium oxalates under conditions close to physiological are determined. The effect of physiological solution components (organic and inorganic) was studied, the staged mechanism of the solid phase formation was established, and the kinetic parameters of the growth stage were calculated (lgk = 33.1). The inhibitory effect of inorganic additives (Mg²⁺, Cl^–), amino acids (glycine, glutamine, aspartic) and the accelerating effect of hydroxyapatite crystals, seed in the form of calcium oxalate and urea crystals on the crystallization process were revealed.
Keywords: .

Golovanova O.A.
Crystallization of nanocrystalline hydroxylapatite in the presence of albumin – page 71
Abstract: Due to the development of modern biotechnologies and nanomaterials, in the near future it is expected to achieve a new, higher quality level in the design and improvement of the characteristics of intraosseous implants used in orthopedics. Calcium phosphate was synthesized from a model solution of synovia in the presence of albumin. Synthetic solid phases were studied using X-ray phase analysis, IR-Fourier spectroscopy, scanning electron microscopy, and energy dispersive analysis. The supernatant was examined for the presence of ions and to calculate the ratio. It was found that albumin does not affect the phase composition of the samples: the sediments are single-phase and consist of B-type hydroxylapatite carbonate. The study of the structure and morphology of the solid phase showed that the presence of proteins leads to formation of composites with a lower specific surface area compared to hydroxylapatite carbonate. The largest crystallite size is observed for the hydroxylapatite carbonate /albumin sample with the albumin concentration of 12 g/l. With the help of the thermal analysis of the fixation of thermal effects five stages of the thermal transformation were identified in the temperature range of 25-1000 °C; for all samples, the main stages are II–III, associated with the thermal destruction of organic additives. The study of the bioactivity of the samples showed that in the case of active resorption, the most soluble were the samples synthesized in the presence of albumin (>7 g/l), and in the case of passive resorption, the hydroxylapatite carbonate/albumin samples (5 and 7 g/l).
Keywords: crystallization, hydroxylapatite, albumin, adsorption, bioresorbability.

Gudkov S.I., Solnyshkin A.V., Zhukov R.N., Kiselev D.A.
Electrical response of lithium niobate and lithium tantalate thin films to modulated thermal radiation – page 82
Abstract: In this work, we studied the pyroelectric activity of thin polycrystalline lithium niobate films fabricated by radio frequency magnetron sputtering and laser ablation, and thin polycrystalline lithium tantalate films fabricated by radio frequency magnetron sputtering. Using the dynamic method of studying the pyroelectric effect, it was found that all samples have self-polarization that occurs during the post-growth thermal annealing of the structure. An estimate of the pyroelectric coefficient showed that the values of the pyroelectric coefficient of lithium niobate and lithium tantalate thin films are several times lower than the values of the pyroelectric coefficient for bulk crystals of the corresponding materials. This may be due to the fact that the polarization vector of some grains lies in the film plane, as well as to the traps existing in the film volume and at the film/substrate interface, on which charge carriers recombine and do not participate in the generation of the pyroelectric current.
Keywords: lithium niobate, lithium tantalate, thin film, dynamic method, self-polarization, pyroelectric effect, pyroelectric coefficient, LiNbO3, LiTaO3, ferroelectric, laser ablation method, radio frequency magnetron sputtering.

Zernitsa D.A.
Crystallization of lead-free binary tin-zinc alloys produced by the method of rapidly solidification from the melt – page 92
Abstract: The results of studies of the structures of rapidly solidified foils of alloys of the Sn – Zn system with a low content of alloying elements (up to ~1,5 wt.%), alloys of near-eutectic compositions, as well as alloys with an alloying element content of 20 – 95 wt.% are presented. In rapidly solidified alloys containing 1,5 wt. % Sn and 1,2 wt. % Zn, supersaturated solid solutions are formed, which decompose according to the mechanism of formation and growth of nuclei of a new phase at room temperature. Alloys (4,4 – 15 wt.% Zn) after rapidly solidification are supercooled and supersaturated with both components, and experience spinodal decomposition followed by the formation of supersaturated solid solutions based on Sn and Zn, which decompose at room temperature. In all other alloys, a two-phase structure is formed from solid solutions based on Sn and Zn. It was found that as the crystallization front moves from the surface of the contacting foil layer with the surface of the mold, the Sn particles coarsen and the specific surface of the interfacedecreases. It has been established that rapidly solidified foils have a microcrystalline grain structure, with an increase in the concentration of alloying elements, a tendency to a decrease in grain size is observed.
Keywords: rapidly solidified alloys, zinc, tin, grain, spinodal decomposition, supersaturated solution, eutectic, structure.

Zigert A.D., Semenova E.M., Kuz`min N.B., Sdobnyakov N.Yu.
Fractal analysis of magneto-optical images of a magnet surface after exposure to a pulsed field – page 101
Abstract: The results of fractal analysis of images of the surface of a permanent magnet KS37 obtained by the method of the polar Kerr effect using an indicator bismuth-containing ferrite-garnet film after magnetization reversal by a pulsed field of 0,1 – 1,5 T are presented. The obtained dependences of the remanent magnetization on the magnitude of the external pulsed field are compared with the fractal dimension of the magneto-optical images of the magnet surface after exposure to the pulsed field. It is hypothesized that the field dependences of the fractal dimension of the profile of magneto-optical images of the magnet surface coincide in shape with the graphs of the first derivative dMr(H)/dH of the magnetization with respect to the field, i.e. there is a relationship between the nature of the magnetization change in a pulsed field and the type of the magneto-optical image analyzed by using the fractal geometry methods.
Keywords: permanent magnet, effect, ferrite-garnet films, domain structure, fractal dimension, derivative of magnetization with respect to magnetic field.

Ivanov D.V., Antonov A.S., Semenova E.M., Ivanova A.I., Kuz`min N.B., Sdobnyakov N.Yu.
On the formation of fractal iron films – page 108
Abstract: The patterns of formation of the fractal relief of nanosized iron films on the mica surface are considered using the atomic force microscopy. In order to prevent the formation of an oxide layer, iron films were studied immediately after their production employing at a magnetron sputtering unit. It has been established that magnetron sputtering makes it possible to obtain island films of iron, the structural element of which are truncated nanocubes – nanopyramids. The fractal dimension of the resulting agglomerates was determined at various scales: on a scale of 5 µm Dc = 2,462±0,113; on a scale of 3 µm Dc = 2,373±0,122; on a scale of 1 µm Dc = 2,298±0,139. The distribution of the probability of detecting agglomerates on the films under study with a certain fractal dimension of the surface of iron films is estimated. The subsequent elemental analysis of the iron films showed the presence of oxygen and, consequently, the formation of ordered oxide films of the core-shell type.
Keywords: atomic force microscopy, magnetron sputtering, fractal dimension, iron films, nanopyramids.

Ivanova A.I., Svesnikov P.A., Marinicheva K.A., Gugutsidze K.A., Vasilev A.D., Tretiakov S.A., Karpenkov A.Yu.
Comparative studies of the strength properties of germanum and silicon single crystals – page 120
Abstract: In this paper, we present the results of microhardness tests performed by Vickers indentation of germanium and silicon single crystals. It’s shown that in the investigated samples there is a dependence of microhardness on the crystallographic directions and the nature of the alloying impurity. Microhardness anisotropy coefficients are calculated: for germanium K_II=1,2 and for silicon K_II=1,3. The analysis of high-temperature annealing influence on microhardness value of germanium and silicon crystals is carried out. It has been established, that the microhardness of Ge(111) crystals grows on 12% after annealing at 550°С, the further thermal processing of germanium crystals at T=650°С considerably changes the structure and surface relief which contribute to a decrease in microhardness values. It is shown that the microhardness of silicon crystals increases by 10% after annealing at 750°C, further annealing to T=850°C leads to a decrease in microhardness. The surfaces of single crystals after high-temperature annealing have been studied; it has been established that thermal treatment at T≈0.6 Tm (Tm – the melting temperature of the single crystal) leads to the appearance of defects and a tenfold increase in the maximum height of the surface profile (from 10-12 nm to 100-200 nm).
Keywords: germanium and silicon single crystals, microhardness, Vickers method, microhardness anisotropy coefficient, interatomic bonds, dopants, high-temperature annealing, surface nanorelief, defects.

Ivanova A.I., Musabirov I.I., Semenova E.M., Vasilev A.D., Gugutsidze K.A., Karpenkov A.Yu.
Influence of deformation on the microsructure and magneic properties of Heusler alloys – page 132
Abstract: This paper presents the results of studies of the effects of deformation obtained by the method of multiple isothermal forging on the microstructure and magnetic properties of the NiMnGa alloy system. It is shown that the microstructure of the initial alloy during deformation undergoes changes, grain size decreases and a two-component structure is formed. The magnetic domain structure of the original and deformed alloys was visualized by magnetic force microscopy. It is shown that the distortion of the domain shape is associated with the presence of a martensitic relief and grain boundaries, 180-degree magnetic domains are continuous within the crystallites, while they cross the flat parallel boundaries of the martensite plates. The study of temperature and field magnetization dependences of the initial and isothermal forging samples demonstrates an insignificant magnetization decrease and a shift of the phase transition temperature toward low temperatures. It’s concluded that deformation by the isothermal forging method can be considered as a way to correct the phase transition temperature in NiMnGa alloys with preservation of magnetization.
Keywords: Heusler alloys, martensitic relief, multiple isothermal forging, micro and nanostructure, magnetic domain structure, magnetostructural transition.

Karmokova R.Yu., Karmokov A.M., Molokanov O.A., Khasanov A.I., Kanametov A.A.
Influence of the parameters of acoustic waves on the characteristics of cavitation bubbles in liquid aluminum – page 141
Abstract: Calculation of parameters of a cavitation bubble during irradiation of aluminum melt with acoustic waves is carried out. The dependences of the Mach number on the amplitude at frequencies of 1-20 kHz used in the experiments are obtained. A relationship has been established between the resonant frequency of acoustic waves and the size of cavitation bubbles in liquid aluminum. Allowing the possibility of generalizing the Minnert linear theory to the case of viscous liquids, the dependence of the maximum radius of cavitation bubbles on the frequency of the acoustic field at different temperatures is obtained, taking into account the surface tension, density and viscosity of liquid aluminum. It has been established that with an increase in the frequency of the acoustic field, the radii of the cavitation bubbles decrease. The temperature change inside the cavitation bubble is estimated as a function of the bubble radius at any moment of its compression under adiabatic conditions. It is shown that when the bubble radius decreases to a critical size, the temperature inside it can increase by an order of magnitude.
Keywords: aluminum, acoustic waves, cavitation, cavitation bubble, Mach number.

Karpenkov A.Yu., Rakunov P.A., Musabirov I.I., Dunaeva G.G.
Influence of deformation processing on magnetocaloric effect of Heusler alloys – page 149
Abstract: This paper presents the results of complex studies of the effect of deformation obtained by the multiple isothermal forging method on the magnetocaloric properties of the Ni-Mn-Ga Heusler alloy system. Direct measurements of the adiabatic temperature change show that cycling the sample in a magnetic field μ0ΔH=1,85 T can decrease the maximum of ΔTad(T)0→H by the value corresponding to the latent heat of transition. Neglecting this transformation effect leads to an overestimation of the magnetocaloric effect of materials with the first-order transition. An analysis of the deformation treatment effect on the phase transformation temperatures and the magnitude of the magnetocaloric effect indicates that the application of multiple isothermal forging leads to a small decrease of the magnetization and the magnitude of the magnetocaloric effect. Deformation also causes a shift in the phase transition temperature towards low temperatures and decrease of the temperature hysteresis width.
Keywords: Heusler alloys, multiple isothermal forging, magnetocaloric effect, magnetostructural phase transition.

Kul’kov V.G., Kul’kova V.V.
Internal friction caused by migration of the intercrystalline boundary in the metal – page 159
Abstract: The model of internal friction at the migrating intercrystalline boundary is considered. Under the action of an alternating external stress oriented normally to the boundary, compression and stretching of the mating crystallites occurs. Due to their anisotropy and mutual reversal, Young’s modules in the direction of the stress action are different. The volume density of elastic energy in crystallites is different. This leads to the emergence of an effective driving force for boundary migration. As a model, a square segment of the boundary is selected, fixed along the perimeter by triple grain joints. The Laplace stress from the side of the curved boundary is counteracting. The differential equation of the connection of the boundary displacement with the total voltage is solved by the Fourier method. Based on this solution, the internal friction is calculated. The relaxation time spectrum consists of a series of lines. Each of them corresponds to the peak of Debye. The main peak has a significant value, smaller peaks are superimposed on it. The resulting maximum of internal friction widens in comparison with the Debye peak.
Keywords: driving force, migration of the intercrystalline boundary, peak of internal friction, relaxation time.

Lapin V.A., Kasyanov I.V.
The growth of InAlN/Si heterostructures with a high content of In – page 168
Abstract: InAlN films on Si (111) were obtained by the ion-beam deposition with various technological growth parameters. The results of the study of grown films by the scanning electron microscopy were used to identify the conditions for obtaining InAlN continuous films. Due to the mismatch of the lattice parameters of the film and substrate, the growth has an island character, a solid film was obtained only with the following technological parameters: the energy level of the beam U = 600 eV at the ion current of the beam ji = 32 mA, with the neutralization current of the beam jn = 32 mA, the substrate temperature of 400°C. With an increase of the nitrogen concentration to 80-90% in the gas mixture, a transition from an island to an epitaxial growth mechanism took place. The ratio of the elements In, Al and N in the film showed that the active plasma of the ion beam breaks down weakly bound ions and leaves only normally embedded nitrogen atoms N^-3, but excessively strong exposure leads to metallization of the films.
Keywords: heteroepitaxy, InAlN, ion-beam deposition, elemental analysis, scanning electron microscopy, heterostructures.

Malashenko V.V., Malashenko T.I.
Effect of dislocation density on the dynamic yield strength of alloys with nanoscale defects under high energy external actions – page 176
Abstract: A theoretical analysis of inelastic processes in aged alloys under intense external influences is carried out. The analysis was carried out within the framework of the theory of dynamic interaction of defects. An analytical expression for the dependence of the dynamic yield strength on the dislocation density has been obtained. The reason for the different influence of nanostructural defects on the dislocation motion under high strain rate deformation and quasi-static deformation is determined. It is shown that under high strain rate deformation, nanosized defects affect the nature of the dependence of the dynamic yield strength on the dislocation density. This dependence becomes nonmonotonic and has a minimum. At the minimum point, there is a transition from the dominance of the drag of the dislocation by Guinier-Preston zones to the dominance of its drag by other dislocations. Numerical estimates of the contribution of the Guinier-Preston zones to the yield strength are made. It is shown that at a high concentration of Guinier-Preston zones, this contribution is very significant. Numerical estimates are made of the dislocation density at which the Taylor relation is violated.
Keywords: high-speed deformation, dislocations, Guinier-Preston zones, point defects, nanomaterials, Taylor ratio.

Malyshkina O.V., Ivanova A.I., Mamaev D.V.
The effect of tellurium vapor on the structure formation and dielectric properties of a multicomponent system based on sodium-potassium niobate – page 183
Abstract: The paper presents the results of studying the effect of paratellurite vapor during sintering on the dielectric properties of a multicomponent system based on sodium–potassium niobate ceramics (mKNN) with the general formula (Na_0,5K_0,49Li_0,05Sr_0,05)(Nb_0,9Ta_0,05Ti_0,05)O₃. The inclusion of paratellurite in mKNN ceramics changes the shape and increases the grain size by an order of magnitude. Thus, if grains containing only mKNN material have a cubic shape, then the presence of tellurium leads to the formation of grains in the form of sufficiently long tubes (when the length is several times greater than the diameter) with a porous internal structure. The addition of TeO₂ to the mKNN composition leads to the disappearance of the maximum observed for mKNN on the temperature dependence of the permittivity in the region of 220-250°C, which corresponds to a nonferroelectric structural phase transition in KNN ceramics, and to smoothing the resonant- antiresonant peak in the range of 5-15 MHz, which appears in the KNN system with the introduction of modifiers.
Keywords: piezoelectric ceramics of potassium sodium niobate, lead-free materials, grain structure, complex permittivity dispersion.

Malyshkina O.V., Shishkov G.S., Ivanova A.I.
Structure and dielectric properties of a layered composite of barium titanate – barium ferrite – page 194
Abstract: The paper presents the results of a study of the influence of a constant magnetic field on the dispersion of the complex permittivity of a layered composite (connectivity 2-2) based on barium titanate – barium ferrite. It is shown that in the manufacture of a magnetoelectric composite of barium titanate – barium ferrite with a connectivity of 2-2, a strong diffusion of iron appears into the barium titanate ceramic layer at the interface between the two materials. It was found that iron penetrates evenly, with random deviations, and no exponential decline as iron enters into barium titanate is observed. It has been established that a constant magnetic field does not affect the dielectric characteristics in an alternating electric field at frequencies above 1600 Hz. At lower frequencies, annealing in the paraelectric phase increases the resistance of the sample, and subsequent exposure to a constant magnetic field leads to its decrease. It was revealed that changing the type of connectivity of the magnetoelectric composite from 0-3 to 2-2 adds additional, smaller, resonance andantiresonance peaks in the study of piezoelectric properties by the resonance-antiresonance method. At the same time, the samples have sufficient values of the piezoelectric modulus for practical application (d31 > 40·10^-12 C/N; d33 > 120·10^-12 C/N).
Keywords: multiferroic, barium ferrite, barium titanate, magneto-electric composite, piezoelectric ceramic structure.

Maraeva E.V., Tokmeilova S., Sagitova D.R., Kononova I.E., Moshnikov V.A., Skornikova S.A.
Study on the microporous structure parameters of BEA type zeolites – page 203
Abstract: The paper considers a series of zeolite materials used as catalysts. Since the formation of mesoporosity in a microporous matrix is one of the methods for increasing the efficiency of zeolite materials in catalysis, it is necessary to control their porous structure parameters. The effect of post-synthetic treatment with acid and alkali solutions on the specific surface area of zeolites of the BEA type has been studied. The method of low-temperature (at 77 K) adsorption of nitrogen vapors was used to determine the external specific surface area (excluding micropores) and the volume of micropores in the samples on a Sorbi device. It has been shown that modification of BEA-type zeolite with concentrated mineral acids leads to both a decrease in the volume of micropores and a decrease in the specific surface area. At the same time, it was established by the X-ray phase analysis that the treatment with concentrated acids does not lead to destruction of the crystal structure of zeolites. In the case of treatment with alkali solutions, the specific surface area of the samples increases and the volume of micropores sharply decreases.
Keywords: zeolites, BEA type, hierarchy, mesopores, micropores, adsorption, specific surface area.

Nepsha N.I., Veselov A.D., Savina K.G., Bogdanov S.S., Kolosov A.Yu., Myasnichenko V.S., Sdobnyakov N.Yu.
Variability of structural transformations in bimetallic Cu-Ag nanoalloys – page 211
Abstract: In this work, bimetallic Cu-Ag nanoparticles of five stoichiometric compositions of various sizes were studied by molecular dynamics method using a many body EAM potential. Regularities of the structure formation are established, their characteristic features are described. In particular, in compositions with 10, 70, and 90 at.% Cu content, after the melt cooling, typical fcc structures with intersecting atomic planes of the hcp phase are formed. In compositions of 30 and 50 at.% Cu, the fraction of identified phases does not exceed 20% of the total number of atoms. A tendency to the formation of a core-shell structure was revealed in the case of a high copper content, while in the case of a high silver content, a so-called onion structure is formed. Using the caloric curves of the potential term of the internal energy, the melting and crystallization temperatures were determined. It has been established that the concentration dependences of the melting temperature of bimetallic Cu-Ag nanoparticles have a minimum corresponding to the equiatomic composition for all sizes. For the crystallization temperature, both the concentration dependences and the size dependences are less pronounced, but the minimum value of the crystallization temperature also corresponds to the equiatomic composition for all sizes; with an increase in the size of bimetallic Cu-Ag nanoparticles, a slight increase in the crystallization temperature is observed.
Keywords: molecular dynamics method, LAMMPS, EAM potential, polyhedral template matching method, bimetallic nanoparticles, silver, copper, structure formation, melting and crystallization temperatures.

Sidorov N.V., Smirnov M.V., Titov R.A., Teplyakova N.A., Palatnikov M.N.
Optical properties of LiNbO3:B crystals – page 227
Abstract: The optical properties of nominally pure LiNbO_3stoich, near-stoichiometric LiNbO_3stoich (6,0 wt% K₂O), LiNbO_3cong and LiNbO₃:B (0,55 and 0,83 mol% B₂O₃ in the charge) crystals in the visible region of the spectrum (λ = 380-700 nm) were studied by photoluminescence. LiNbO₃:B crystals were grown by Czochralski using the technology of a direct solid-phase doping of the congruent charge by boron oxide (B₂O₃). The photoluminescence intensity increases in the series of crystals: LiNbO_3stoich, LiNbO_3stoich (6,0 wt% K₂O), and LiNbO_3cong. The photoluminescence intensity is determined by the concentration of deep electron traps (NbLi – «niobium antisite») and the stoichiometry of these crystals. The photoluminescence intensity of LiNbO₃:B (0,55 and 0,83 mol% B₂O₃ in the charge) crystals is close to the photoluminescence intensity of LiNbO_3stoich crystal. This can be explained by the fact that the composition and structure of LiNbO₃:B (0,55 and 0,83 mol% B₂O₃ in the charge) crystals approach the composition and structure of the stoichiometric crystal.
Keywords: lithium niobate, crystal, defects, direct solid-phase doping, photoluminescence.

Sidorov N.V., Kadetova A.V., Titov R.A., Teplyakova N.A., Palatnikov M.N.
Specific features of the defect structure of LiNbO3:B crystals – page 235
Abstract: Specific features of the defect structure of nominally pure LiNbO₃:B crystals were studied by the X-ray diffraction analysis. Nominally pure LiNbO₃:B crystals were grown by Czochralski using the technology of the direct solid-phase doping of the congruent charge by orthoboric acid (H₃BO₃). The bonds lengths of Me-O in MeO₆ clusters (Me-Li, Nb) determine the ferroelectric and nonlinear optical properties of the lithium niobate crystal. The values of these bonds in LiNbO₃:B crystals differ significantly from the bonds lengths of the nominally pure congruent crystal LiNbO_3cong. The differences in the bonds lengths are caused by a change in the properties of the boron-containing melt, technological parameters of the growth of LiNbO₃:B crystals, and the localization of a trace amounts of boron in tetrahedral voids of the lithium niobate crystal structure. The results of the study of LiNbO₃:B crystals were compared with those for nominally pure LiNbO_3cong crystals and near-stoichiometric LiNbO_3stoich (5,5 wt% K₂O) ones.
Keywords: lithium niobate, crystal, defects, direct solid-phase doping, X-ray diffraction analysis.

Strechen A.S., Kurnosov Yu.A., Karpenkov A.Yu., Ivanova A.I., Sinkevich A.I., Semenova E.M., Pastushenkov Yu.G.
Surface study of Tb0,16Ho0,84Fe2,00-xCox intermetallics – page 243
Abstract: The results of the study of the crystal structure, magnetic properties, as well as of micro-and domain structure of the surface of a series of compounds Tb_0,16Ho_0,84Fe_2,00-xCo_x (x = 0,1; 0,2; 0,3; 0,4) are presented. It is shown that an increase in the relative content of cobalt leads to a decrease in the crystal lattice parameter a from 7,310 Å at x = 0,1 to 7,304Å at x = 0,4. At the same time, the Curie temperature increases accordingly from 581 to 614 K. It has been experimentally established that, as x increases, the specific saturation magnetization decreases linearly with increasing temperature. It has been found that the mechanical impact on the surface of sections during polishing can lead to the appearance of a regular microrelief. The results of studying the domain structure of the surface are presented. It is shown that the configuration and linear dimensions of the domains change as a result of the impact on the surface of the samples.
Keywords: intermetallics, Laves phase, magnetic properties, surface, microstructure, domain structure.

Elcheparova S.A., Kokoevа A.A.
Luminescent method for determination of nanoscale particles of rare earth elements with sulfosalicylic acid derivatives – page 254
Abstract: It was of interest to search for luminescent reactions to terbium in complexes with sulfosalicylic acid derivatives and to enhance them by studying the effect of third components (aminopolycarboxylic acids, organic bases and surfactants). As the results of the conducted studies have shown, surfactants increase the intensity of the glow of terbium ions in complexes with sulfosalicylic acid derivatives. The existence of a bright luminescent reaction of green terbium in complex with the methyl ester of S-(4-bromanilide) sulfosalicylic acid has been established. Optimal conditions for the complexation of terbium have been selected and highly sensitive luminescent methods for the determination of terbium in various objects have been developed. Terbium is converted into a luminescent complex compound with an organic reagent –methyl ether S-(4-bromanilide) sulfosalicylic acid in the presence of a cationic surfactant decylpyridinium chloride in a ratio of 1: 2: 13, pH = 7,9 ± 0,08. The resulting complex compound of terbium, when irradiated with ultraviolet light from a mercury lamp, gives intense green luminescence, stable during standing and irradiation. The proposed method makes it possible to determine terbium in oxides of rare earth elements, which are luminescence quenchers with a sensitivity of 10-6 – 10-8%, bypassing the extraction stage.
Keywords: nanoscale particles, rare earth elements, lanthanides, organic reagent, complex compound, terbium, luminescence, detection limit.

2. THE THEORY OF NANOSYSTEMS – page 264

Anofriev V.A., Nizenko A.V., Ivanov D.V., Antonov A.S., Sdobnyakov N.Yu.
To the problem of automation of the process of determination of the fractal dimension – page 264
Abstract: In this paper, using various software products (Gwyddion, Mountains 9 DigitalSurf, Image Analysis P9) as well as our own program FractalSurface, we analyzed the possibilities of calculating the fractal dimension for various types of data using several numerical methods (cube counting method, triangulation method, variation method, as well as methods of the spectrum power, «scaling» analysis, morphological envelopes) and the possibilities for their working with the obtained values, such as: selecting a linear section of the graph for recalculating the final value of dimension, using matrix convolutional filters with different convolution kernels for image processing and of the batch analysis of the studied images. At the current time, there is no software product that would satisfy all the requirements for image analysis for the presence of self-affine structures, however, the availability of sufficient functionality mainly depends on the type of study. The comparative analysis of the obtained results allows us to evaluate the capabilities of the software product for further use as tools for automating the process of determining the fractal dimension and of the primary image processing.
Keywords: fractal dimension, cube counting method, triangulation method, variance method, power spectrum method, scaling analysis method, morphological envelopes method, image processing software.

Akhmatov Z.A., Akhmatov Z.A.
On the possibility of controlling the band gap in graphene – page 277
Abstract: Using first principles calculations, the possibility of controlling the electronic band structure of the single-layer graphene was investigated. It is shown that when potassium atoms are adsorbed on the graphene surface, an energy gap appears in its electronic spectrum. It was also observed that the band gap strongly depends on the number of adsorbed atoms, namely, with an increase in the number of adsorbed atoms, the band gap in graphene can either increase or disappear. For example, when there is one potassium atom per 32 carbon atoms in the graphene lattice, the band gap is ΔE = 0,1 eV. An increase in the number of potassium atoms to two leads to disappearance of the energy gap, while for three potassium atoms ΔE = 0,22 eV. It should also be noted that the appearance of a band gap during adsorption does not break the symmetry of the graphene sublattices. This observation seems interesting to us, since according to many authors, it is the break of the sublattices symmetry that is the main reason for the appearance of a band gap in graphene.
Keywords: graphene, electronic band structure, ab initio calculations, adsorption, alkali metal atoms.

Belyaeva I.N., Kirichenko I.K., Chekanova N.N.
Solving of some nonlinear ordinary differential equations in the form of power series – page 284
Abstract: In the current scientific literature, a variety of nonlinear ordinary differential equations are widely and successfully used to describe real processes in various fields of natural sciences: optics, elasticity theory, molecular physics, etc. For example, the Ermakov and Riccati equations are used to solve the quantum Schrodinger equation, in electrodynamics. However, unfortunately, there are no well-and reliably developed and generally accepted methods for solving nonlinear differential equations. In addition, most of the Riccati equations are not integrated even in quadratures. In this paper, to construct solutions to the nonlinear Ermakov and Riccati equations, it is proposed to use the corresponding so-called connected linear differential equations, the solutions of the latter are in the form of power series using modern computer systems of analytical calculations.In this paper, solutions for some nonlinear Ermakov and Riccati equations are calculated using this proposed method. It is shown by direct substitution that the obtained solutions in the form of power series satisfy the considered nonlinear equations of Ermakov and Riccati with a known accuracy. Solutions of nonlinear Ermakov and Riccati equations can be used to describe the chemical and physical properties of nanostructures at the quantum level. Besides, solutions of nonlinear Ermakov and Riccati equations can be successfully applied in solving stationary and time-dependent Schrodinger equations.
Keywords: ordinary differential equations, Ermakov equation, Riccati equation, mathematical modeling, power series, Maple computer system.

Zamulin I.S., Gilubnichiy A.A., Chepkasov I.V., Baidyshev V.S.
Methods for describing the reactivity of transition metal nanoparticles – page 292
Abstract: Using modern calculations from first principles, in this work we systematically studied the adsorption of atomic oxygen on the surface of nanoparticles of fcc metals Ag, Cu, Pd consisting of 79 atoms. Two models were considered to describe the reactivity of transition metals based on the d-band center of surface atoms, as well as on the basis of the generalized coordination number. Both methods for predicting the adsorption energy of oxygen atoms at different sites have shown good results, however, the method based on the generalized coordination number is computationally simpler, since this method requires information only about the structure of the particle, while the d-band center model requires electronic structure calculations. The obtained values of the oxygen adsorption energy and d-band center correspond to the known literature data. The most favorable positions for the adsorption of an oxygen atom are on the (100) plane and are hollow consisting of 4 atoms and do not depend on the type of metal under consideration. The highest adsorption energy of the oxygen atom was observed in the case of copper nanoparticles.
Keywords: transition metals, nanoparticles, generalized coordination number, adsorption, electron density functional theory.

Magomedov R.A., Akhmedov E.N.
Water vapor P-ρ-T properties calculation in the temperature range from 773 K to 1673 K – page 298
Abstract: The paper presents the calculation of isotherms of the equation of state of water vapor in the temperature range from T = 773 K to T = 1673 K. The calculation was made using a specially developed software module “Fract EOS”. An approach that improves the accuracy of calculations of the previously described method is proposed. If there are tabular data of the P-V-T (P-ρ-T) ratio for several temperatures and the pressure dependences of the fractional derivative exponent α(ρ) (which is fitting parameter for the proposed model) obtained from them, then it is possible to obtain the dependence α(ρ) for any temperature within the range. After that, the equation of state can be calculated at a given temperature with high accuracy, without fitting α by experimental values. The results obtained are in good agreement with experimental data. It is shown that proposed method is suitable for calculating isotherms in the temperature ranges not presented in tabulated reference data.
Keywords: equation of state, integral-differentiation of fractional order, Maxwell relations, Helmholtz potential, partition function, water vapor, isotherm, thermophysical properties.

Talyzin I.V., Samsonov V.M., Bogdanov S.S., Sdobnyakov N.Yu., Grigoryev R.E., Pervikov A.V., Mishakov I.V.
Identification of complex core-shell nanostructures from the radial distributions of the local density of components – page 307
Abstract: The paper is devoted to the substantiation and further development of the approach to the analysis of the mesoscopic and integral structure of binary metal nanoparticles from the radial distributions of the local density of the components. As an example, the local density distributions of Ni and Al obtained using the results of molecular dynamics modeling of binary Ni-Al nanoparticles with an initial uniform distribution of components and Ni@Al core-shell icosahedral nanostructures are considered. Both patterns demonstrate the surface segregation of Al atoms during relaxation and subsequent quenching of the initial configurations containing 5000 atoms in 1:1 ratio (nanoparticle radius 3 nm). During cooling, the temperature of the nanoparticles decreased from 1000 K to 0,01 K with a low for atomistic simulation cooling rate. Experimentally binary Ni-Al nanoparticles with a radius of about 100 nm (76Ni:24Al at.%) were synthesized by the wire electric explosion. The experimental intensity distributions obtained from the data of energy-dispersive analysis under the action of an electron beam are presented and analyzed. These distributions correspond to a greater extent to the initial configurations in our molecular dynamics experiments, i.e., they are obviously nonequilibrium. At the same time, it was concluded that the final molecular dynamic configurations are also not entirely equilibrium.
Keywords: core-shell nanostructures, Ni-Al nanoparticles, radial density distributions, embedded atom method, tight binding potential, molecular dynamics, wire electric explosion method, energy- dispersive analysis.

Tvardovskiy A.V.
General phenomenological approach for the description of adsorption and absorption equilibria – page 321
Abstract: Up to the present time, the construction of a general theory of the equilibrium adsorption is a very urgent task. In the present paper, a general phenomenological approach is developed to describe both adsorption and absorption equilibria. It was shown that under certain assumptions, the resulting equation transforms into the well-known classical Henry, Langmuir, Brunauer-Emmett-Teller equations with constants having a clear physical meaning. Thus, the constant in the Henry equation is determined by the temperature, the specific surface of the adsorbent, the size of the adsorbate molecules, the molar mass of the adsorbate and the isosteric heat of adsorption (the energy of interaction of the adsorbate molecules with the surface of the adsorbent). In the derived Brunauer-Emmett-Teller partial equation, in contrast to the classical version, a clear dependence of the equation constant on the specific physical characteristics of the adsorption system is indicated for the first time. It is determined by the concentration of adsorbate molecules in the liquid phase at the temperature under consideration, the concentration of adsorbate molecules during the formation of a dense monolayer on the surface of the adsorbent, the energy of interaction of adsorbate molecules with thesurface of the adsorbent and the heat of condensation. The presented approach can serve as a basis for modeling a variety of adsorption and absorption phenomena, including adsorption on microporous adsorbents.
Keywords: adsorption, adsorbent, absorption, thermodynamics of phase equilibria, Henry equation, Langmuir equation, Brunauer–Emmett–Teller equation.

Yurov V.M., Portnov V.S., Mausymbayeva A.D.
Thickness of the surface layer of as-class hydrocarbons – page 331
Abstract: The aim of the work is to build a model of the surface layer of objects (crystals) and to elucidate the role of surface energy in physical processes occurring in the nanoscale region. Frame hydrocarbons of the adamantane type, which have a highly symmetrical diamond-like structure, were chosen as objects. On the basis of an empirical model, the thickness of the surface layer and the surface energy of framework hydrocarbons were determined for the first time. In practice, this is very important, since all physical and chemical processes significant in operation occur through the surface layer. For adamantane, the thickness of this layer is 21.6 nm, and for diamond it is 8.2 nm, that is, they represent a nanostructure. Such a difference in the thickness of the surface layer of the two types of structures causes their sharp difference in their properties, in particular, in their surface energy, which determines their mechanical properties. For adamantane, the surface energy is 378.7 mJ/m2, and for diamond it is 9400 mJ/m2. In practice, researchers have found that under shock-wave action, the degree of adamantane→diamond transformation is almost 30%. The work of adhesion for frame hydrocarbons is 400–500 mJ/m2, and internal stresses are 35–45 MPa, which in the surface layer lead to a decrease in adhesive strength and the inverse Hall-Petch effect.
Keywords: surface layer, nanostructure, surface energy, atomic volume, size effect, hydrocarbon, adamantane, diamond, empirical model.

3. FIRST PRINCIPLES AND ATOMISTIC MODELING – page 342

Andre E., Tsirulev A.N.
Modeling of entangled states in qubit clusters – page 342
Abstract: The model of universal quantum computation, which uses quantum circuits consisting of one-qubit and two-qubit logic elements, is implemented in several existing quantum-computing devices. In the last decade, the idea of using multiqubit gates has become very relevant, since this, in the future, will reduce the noise level of quantum circuits. The main resource of quantum computing is the entanglement of individual qubits that form a cluster. Despite the actuality of this issue, so far only a few examples of the simplest logic elements with entanglement are considered in theory for a system of three qubits (Toffoli element and double controlled NOT). This work is devoted to mathematical modeling of the entangled states of quantum systems composed of several qubits. A mathematical method is proposed for the exact or approximate construction of Hamiltonians generating the required unitary transformations. It turns out that the approach based on the representation of Hamiltonians and unitary transformations in the Pauli basis is the most suitable in this context for two reasons: firstly, the Pauli basis forms the Lie algebra of the corresponding unitary group; secondly, there are only real coefficients in the decompositions of Hamiltonians and state density operators in this basis. The method is considered in detail on the example of a three-qubit cluster driven by a ternary Hamiltonian to obtain the Greenberger-Horn-Zeilinger entangled state. For this system, the thermal state is also studied and the corresponding density operator is obtained.
Keywords: quantum gate, quantum entangled state, unitary transformation, decomposition of Hamiltonian, Pauli basis, Greenberger-Horn-Zeilinger state.

Blinova A.A., Blinov A.V., Pirogov M.A., Ogurkov K.A., Maglakelidze D.G., Yakovenko A.A.
Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids – page 352
Abstract: In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference between the amino acid molecule, and the «calcium phosphate – amino acid» system ∆E, the energy of the highest occupied molecular orbital E_HOMO, the energy of the lowest free molecular orbital E_LUMO, and the chemical rigidity of the system η were calculated. In this work, 8 essential proteinogenic amino acids were considered as stabilizers. As a result of the data analysis, it is found that all the presented interactions are energetically favorable: ∆E > 3370 kcal/mol, and the chemical rigidity of these interactions is in the range from 0,049 to 0,090 eV. Based on the obtained data, the most stable and energetically favorable interaction is the «calcium phosphate – Lys» system (∆E = 3395,848 ± 0,151 kcal/mol, η = 0,085 ± 0,006 eV). To confirm the data obtained, the samples were examined by IR spectroscopy. It has been established that the interaction of the amino acid lysine with the surface of a calcium phosphate particle occurs when oxygen is bound to amino groups in the lysine molecule.
Keywords: quantum chemical modeling, calcium phosphate, valine, leucine, isoleucine, methionine, threonine, lysine, phenylalanine, tryptophan, chemical rigidity, IR spectroscopy method, total energy of the molecular complex.

Vasilyev S.A., Puitov V.V., Talyzin I.V., Samsonov V.M.
Comparative molecular dynamics simulation of synthesis of silver nanoparticles from the gas phase – page 362
Abstract: A comparative molecular dynamics simulation of the gas-phase synthesis of Ag nanoparticles is carried out employing two different types of many-particle potentials of the interatomic interaction: a potential corresponding to the embedded atom method and the tight-binding potential. The initial temperature was varied from 1000 to 3000 K, and then it gradually decreased to 77 K, which corresponded to the temperature of liquid nitrogen. The results obtained using alternative force fields are consistent with each other, but, at the same time, they significantly differ both in the dynamics of evolution of the system and in theobtained final configurations of nanoparticles. Increasing the cutoff radius of the tight binding potential significantly changes the rate of the nanoparticle formation. However, an increase in the cutoff radius when using the embedded atom method does not affect the evolution of the system. The configurations obtained as a result of simulation using the embedded atom method are characterized by a smaller size and a shape close to spherical, while when using the tight binding potential, larger nanocrystals with an elongated shape are formed.
Keywords: silver nanoparticles, gas-phase synthesis, embedded atom method, tight binding potential, molecular dynamics.

Veresov S.A., Savina K.G., Veselov A.D., Serov S.V., Kolosov A.Yu., Myasnichenko V.S., Sdobnyakov N.Yu., Sokolov D.N.
To the problem of investigating the processes of structure formation in four-component nanoparticles – page 371
Abstract: Various types of configurations of the Au-Cu-Pd-Pt four-component nanosystem, including complex core-shell structures, have been studied. The Monte Carlo method was used as a simulation method, the interatomic interaction was described by the tight-binding potential, i.e. the Gupta potential. According to the results of a series of computer experiments, it was found that four-component nanoparticles of this system do not tend to form a core-shell structure, even though gold atoms have an increased surface segregation. The melting temperatures for the nanosystems under study have been determined. The obtained values are in the range from 1100 K to 1250 K and weakly depend on the composition of nanoparticles (the ratio of the number of atoms). A stoichiometric composition based on these metals was found, for which, during cooling, an FCC crystal structure with inclusions of the HCP phase is formed. However, no distinctive features in the nature of segregation for this stoichiometric composition have been established. All considered stoichiometric compositions in the studied temperature range were stable with respect to decomposition.
Keywords: Monte Carlo method, tight-binding potential, four-component nanoparticles, structure formation, melting temperature, stability.

Gafner Yu.Ya., Ryzhkova D.A.
Simulation of the synthesis process Cu-Au nanoparticles from a gas medium: general analysis – page 383
Abstract: The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was used. 91124 Cu and Au atoms were used as the initial configuration. The atoms were arranged randomly in space, the average distance between them was 30 Bohr radii. The set of parameters was chosen in such a way as to simulate the conditions of the inert gas condensation. This system was cooled with a thermal energy removal rate of 10⁸ K/s. Based on the data obtained, conclusions were drawn about the main stages of the evolution of the model system. It is shown that the initial stage of synthesis consists of five different stages, which gradually lead to the formation of primary spherical nanoparticles of the CuAu binary alloy. At the final stage, the eventual transformation of the formed primary nanoparticles takes place. The initial atomic atmosphere almost completely disappears and spherical binary nanoparticles are formed, a characteristic feature of which is the displacement of gold atoms to the surface.
Keywords: nanotechnology, nanopowders, computer simulation, tight-binding model, nanoparticles, copper, gold.

Gafner Yu.Ya., Ryzhkova D.A.
Analysis of the chemical composition of Cu-Au nanoparticles during simulation of the process of gas-phase synthesis – page 391
Abstract: The process of synthesis of CuAu nanoclusters from a high-temperature gas phase was simulated. The molecular dynamics method was employed, 1124 Cu and Au atoms were used as the initial configuration. The computer model of synthesis from the gas phase was based on an experimental setup located at the Budker Institute of Nuclear Physics SB RAS. On the basis of the data obtained, conclusions were made concerning the real chemical composition of clusters at the final stage of formation. It is shown that clusters larger than 400–500 atoms adhere to the given target ratio. The maximum deviations from the target ratio were recorded only for atomic vapor of stoichiometric composition. In other cases, with a reduction in the percentage of gold atoms in the initial pair, the deviations of clusters from the required composition decreased. It was determined that the reason for this was a different crystal structure of the nanoparticles obtained by modeling.
Keywords: nanotechnology, nanopowders, computer simulation, tight-binding potential, nanoparticles, copper, gold.

Gafner Yu.Ya., Ryzhkova D.A.
Influence of gold atoms on the structure of Cu-Au nanoparticles at simulation of the process of gas-phase synthesis – page 399
Abstract: The article considers the process of formation of binary Cu-Au nanoclusters with different target composition from a high-temperature gaseous medium. The molecular dynamics method was used. The main attention was paid to studying formation of the crystal structure in such clusters and determination its type. It is shown that an increase in the percentage of gold atoms in the primary gaseous medium significantly affects the formation of the internal structure of simulated nanoparticles. With a relatively small increase in the proportion of gold atoms, there is a complete disappearance of clusters with the fcc structure. The formation of nanoparticles with, as a rule, five-particle symmetry is observed. In this case, the Dh configuration prevails. If both precursors are evaporated at the same rate, then an increase in the percentage of gold atoms in the gas mixture leads to the fact that CuAu clusters are often unable to form any clearly distinguishable crystalline form, due to which approximately every fourth cluster was fixed in the amorphous state. We concluded that the cause of this phenomenon may be the separation of atoms of different types, which is typical for binary nanoparticles of the studied chemical composition.
Keywords: nanotechnologies, nanopowders, computer simulation, tight-binding model, nanoparticles, copper, gold.

Kartashynska E.S.
Temperature dependences of the molecular area of surfactant 2D monolayers at the air/water interface – page 408
Abstract: The dependences of the molecular area (A_c) at the onset of the transition from the liquid-expanded to liquid-condensed (LE-LC) phase for 2D surfactant monolayer on the temperature and chain length are considered for seven surfactant classes at the air/water interface. A thermodynamic model of the amphiphilic monolayer behavior (taking into account the nonideality of mixing entropy) is used to evaluate A_c, as well as a quantum chemical approach that allows an assessment of the thermodynamic and structural parameters of surfactant associates. The calculated A_c values adequately reflect the experimental temperature dependence for the considered phase transition: the temperature increase leads to a decrease of the area per surfactant molecule with the fixed chain length and vice versa lengthening of the surfactant carbon chain at a fixed temperature results to the A_c value increase. The average values of the slope in the A_c = f(T) dependences for the regarded surfactant classes are in the range of 0,57-1,32 Ų/°C. The estimation of the (dA_c/dn)_T value shows that the best agreement of the calculated and available experimental data is achieved for saturated carboxylic acids and dialkyl-substituted melamine. The obtained results demonstrate applicability of the proposed approach for predictive purposes.
Keywords: 2D monolayer, clusterization Gibbs energy, unit cell, phase transition, thermodynamic model.

Kolosov A.Yu., Mitinev E.S., Taktarov A.A., Myasnichenko V.S., Bazulev A.N., Sdobnyakov N.Yu.
Regularities of structural transformations in bimetallic Pd-Pt nanoparticles – page 419
Abstract: The processes of melting and crystallization of bimetallic Pt- and Pd-based nanoparticles have been studied by the method of molecular dynamics. The possibility of obtaining stable nanoparticles containing 3000 and 4000 atoms in the temperature range from 500 K to 1600 K is established. The concept about the possibility of fixing the temperatures of starting and ending of the phase transition for melting and crystallization is confirmed which was put forward earlier for monometallic platinum and palladium nanoparticles. The analysis shows that during the cooling of Pd-Pt nanoparticles with an initially uniform distribution of components, formation of a mixed structure with a surface monolayer of Pd atoms is observed. The possibility of structural segregation in bimetallic Pd-Pt nanoparticles containing 3000 and 4000 atoms is shown. At the same time, these two sizes correspond to different scenarios. For bimetallic nanoparticles with 3000 atoms, local zones are mainly polyhedral, and for bimetallic nanoparticles containing 4000 atoms, formation of extended band structures is observed.
Keywords: molecular dynamics method, bimetallic nanoparticles, platinum, palladium, segregation, structural transformations, stability.

Komarov P.V., Malyshev M.D.
Investigation of welding process of vitrimer-based material: meso-scale simulation – page 435
Abstract: A self-healing epoxy material is considered, based on bisphenol A diglycidyl ether and atricarboxylic fatty acid hardener, belonging to a new class of polymers called vitrimers. The res toration of the integrity of such systems in the case of a damage occurs due to the exchange reaction of covalent bonds between the comonomers forming a polymer network. In our previous work, we have developed a model of this material based on the method of reactive dissipative particle dynamics. In this work, we apply our model to study the welding process of vitrimer samples cut into two parts. The control of the integrity of the structure of the systems was carried out using a topological analysis by calculating the distributions over the lengths of simple cycles and the density of the number of load-bearing circuits. It has been shown that the rate of restoration of the integrity of the systems is determined by the concentration of the catalyst and the degree of crosslinking of the polymer. The results obtained also indicate that in the case of a high degree of crosslinking of the polymer, as well as a low catalyst concentration, the structure of the system is highly inhomogeneous.
Keywords: vitrimers, network polymers, mesoscopic modeling, dissipative particle dynamics, bond exchange reaction.

Kuznetsov Yu.A., Lapushkin M.N.
Electron-stimulated desorption of rubidium atoms adsorbed on the surface of gold-rubidium intermetallide – page 450
Abstract: The calculation of the density of states of various thicknesses of the 2D-layers of the intermetallic compound RbAu has been carried out. 2D-layers of intermetallic compound RbAu are simulated by supercells RbAu (111) 2×2×2. For a monolayer 2D-layer of an intermetallic compound RbAu the presence of a bandgap with a width of 2,70 eV has been established. An increase in the thickness of the 2D-layers of the intermetallic compound RbAu to three monolayers showed a decrease in the bandgap to 0,80 eV. A further increase in the thickness of the 2D-layers of the intermetallic compound RbAu leads to the disappearance of the band gap, which indicates a semiconductor-metal transition for the 2D-layer of the intermetallic compound RbAu with a thickness of four monolayers. The valence band of the 2D-layer of the intermetallic compound RbAu is formed mainly by Au 5delectrons, with an insignificant contribution from Au 6s and Au 6p electrons. The conduction band of RbAu is formed mainly by Au 6p electrons with an insignificant contribution of electrons Rb 5s.
Keywords: electronic structure, ab initio calculation, intermetallic compounds, rubidium auride, 2D-layer.

Kurbanova E.D., Polukhin V.A.
Strength and functional characteristics of hexa and pentagonal 2D materials. Hydrogen – page 458
Abstract: An analysis of synthesized unique two-dimensional 2D materials with nanolayer hexagonal and pentagonal structures (based on carbon, silicon, tin, binary compounds CN₂, BN₂, PdSe₂ and ternary compounds – BCN, CNP, PdSSe, Zn₂C₂P₂) was carried out. The synthesis of these materials was performed by the chemical vapor deposition or metal epitaxy on pre-prepared substrates. The strength and functional characteristics (electronic, optical) of the created models were also analyzed using the DFT theory in the form of triple monolayers with double-sided deposition of hydrogen on the surface of the p-Si₂C₄ monolayer: hydrogen/p-Si₂C₄/hydrogen. It was found that the p-Si₂C₄-4H layer with its two-sided hydrogen adsorption and good properties was the most dynamically stable. This article also presents relatively recently obtained hexa- and pentagonal two-dimensional materials not only for the elements C, Si, Ge, B, but also for Cu_1–xNi_x, Ti_1–xNi_x alloys and Bi_1–xSb_x, CN₂, BN₂, PdSe₂, etc. compounds. So, with the new unique materials created – the synthesis of superstrong, thermostable nanocomposites, superconducting layered composites (based on Bi, Hg and Sb), prospects are opening up for the development of nanoelectronics, spintronics, computer technology, as well as the creation of portable strain gauges, pressure sensors, gas sensors and dialysis catalysts for water dialysis with the release of hydrogen and oxygen.
Keywords: hexagonal and pentagonal structures of 2D materials, material modeling, mechanical properties, catalytic properties.

Myasnichenko V.S., Sokolov D.N., Bazulev A.N., Nepsha N.I., Ershov P.M., Sdobnyakov N.Yu.
Construction of a lattice Monte Carlo model of layer-by-layer growth of bimetallic nanoparticles – page 468
Abstract: Based on the Metropolis software, a lattice statistical model of the layer-by-layer growth of bimetallic nanoparticles has been implemented. As an example, this paper analyzes two types of lattices: fcc and decahedral. On their basis, the growth of free Au-Ag nanoparticles is modeled in three modes that differ in growth stages: 3, 4, or 7 bimetallic layers are added. The interatomic interaction is set by the tight-binding potential, however, the constructed model does not exclude the possibility of using other modifications of the proven many-particle potentials. The change in the specific potential energy of entire nanoparticles and gold atoms during layer-by-layer growth is analyzed. The dependence of the number of mixed bonds on the layer number is studied for the entire nanoparticle and for the gold subsystem.
Keywords: computer experiment, Monte Carlo method, Metropolis scheme, layer-by-layer growth, bimetallic nanoparticles, mixed bonds.

Pan’kin N.A.
Molecular dynamic simulation of heating of titanium nanoclusters – page 479
Abstract: The melting of titanium nanoclusters Ti_n (n = 3599, 28725, 97045) with different heating rates (from 0,1 to and 10,0 TK/s) was studied by the molecular dynamics method. Molecular dynamics simulation was carried out using the LAMMPS program on a multiprocessor computer. A many-particle potential of interatomic interaction was used. The crystal structure of a titanium nanocluster upon heating passes into the liquid phase through the formation of a system of atoms (islands) with an ordered local environment near the melting point. The appearance of the latter is due to the non-equilibrium of the simulated heating process – the system does not have time to relax to an equilibrium state for a chosen temperature. The melting temperature was taken as the average value between the temperatures of the beginning and finishing of the phase transition process. The temperature of the beginning of melting corresponded to the state of completion of formation of individual islands. At the end of melting, the nanostructure is characterized by a completely disordered structure. It is noted that the melting temperature increases with the size of the nanoparticle and the rate of its heating. The limiting temperatures of the considered phase transition (at N → ∞) are significantly lower than the melting temperature of the bulk titanium.
Keywords: titanium, nanocluster, melting point, heating rate, structure, islands, molecular dynamics method.

Ryzhkova D.A., Gafner S.L., Gafner Yu.Ya., Cherepovskaya A.A.
Molecular dynamics study of the size limit of the transition of silver nanoclusters with an initial amorphous substructure into FCC phase – page 490
Abstract: Silver nanoclusters with diameter of 3,0 to 7,0 nm were studied by the molecular dynamics method using the tight binding potential TB-SMA (second moment approximation of tight-binding potential). A search was made for the stability limits of structural modifications of these nanoclusters for determination of the size limit of the thermally induced structural transition from the initial amorphous morphology to the fcc phase. The new data were compared with the results of previous studies for Ag nanoparticles up to 2,0 nm in size with initial fcc and amorphous structures. It is shown that the studied nanoclusters can be conditionally divided into three categories. The first one (N < 100 atoms) is characterized by partial preservation of the original morphology. For the second one (d < 4,0 nm), there is competition between the icosahedral and decahedral structures. And for the thirds (d > 4,0 nm), the mixed fcc/hcp phase predominates. In this case, the size limit of the transition from the initial amorphous morphology to the structure characteristic for the bulk matter is a diameter of about 7,0 nm.
Keywords: nanoclusters, silver, computer simulation, structure, tight binding, phase transitions, structural stability.

Savina K.G., Galuzin I.R., Kolosov A.Yu., Bogdanov S.S., Veselov A.D., Sdobnyakov N.Yu.
On the processes of segregation and stability of bimetallic nanoparticles Ni@Ag and Ag@Ni – page 499
Abstract: This work studied bimetallic nanoparticles Ni@Ag and Ag@Ni with the total number of atoms 4000 by the molecular dynamics method using the tight-binding potential. The pattern of segregation and structural formation is established and its characteristics are described. Based on the analysis of the behavior of the calorie curves of the potential part of the internal energy, the melting and crystallization temperature was determined. The data obtained suggest that the processes of segregation in Ni@Ag and Ag@Ni nanoparticles are associated with the nanoparticle stability. The silver shell loses its stability above 900 K, while the nickel core remains solid and retains its structure. At the same time, in Ni₆₇₅@Ag₃₃₂₅ nanoparticles the processes of the surface segregation of the nucleus atoms were less pronounced, whereas in Ag₆₇₅@Ni₃₃₂₅ nanoparticles silver atoms actively segregated onto the surface of the nanoparticle. The features and fundamental differences in the processes of melting and crystallization of these nanosystems, as well as the temperature ranges of their stability, are analyzed. The relationship between the degree of intensity of segregation processes of nanoalloys during modeling and the stability of these systems is shown.
Keywords: molecular dynamics method, bimetallic nanoparticles, nickel, silver, segregation, structure formation, stability, core-shell.

4. PHYSICAL AND CHEMICAL BASES OF NANOTECHNOLOGIES – page 512

Belyakova R.M., Kurbanova E.D., Polukhin V.A.
Alloying and strain hardening of high-entropy membrane storage nano and crystalline alloys – page 512
Abstract: The article presents both molecular dynamics calculations of binary Fe–Ni alloys and experimental studies of Ti and Co alloyed nanocrystalline alloys with a B2–Ti(Fe, Co) matrix structure as well as bcc-(Nb, Ti) and B2– eutectic phases Ti(Fe, Co). The structures of membrane alloys based on Fe–Ni (arrangement of atoms in coordination polyhedra and interatomic distances between atoms), as well as the kinetics of hydrogen – diffusion and permeability have been studied. It is shown that in the membranes of alloyed alloys with the substitution of Ni for cobalt Fe_35-XCo_XTi₃₅Nb₃₀, with an excess of Fe than for cobalt, mechanical brittleness is manifested in the B2–TiFe phase, and the plasticity of the B2 phase also decreases. At the same time, the resistance to an increase in hydrogen absorption is also weakened, up to mechanical destruction of membranes, so that in high-entropy alloys Fe_0,2Ni_0,2Cr_0,2Co_0,2Mn_0,2, Fe_0,2Co_0,2Cr_0,2 Ti_0,2Al_0,2 Fe and Co in equal parts. Other intermetallic alloys are also promising, having more complex compositions with high or moderate entropy, for example, Zr_0,2Ti_0,2Nb_0,2V_0,2Co_0,2 and Zr_0,2Ti_0,2Ta_0,2V_0,2Co_0,2, in addition to hydrogen evolution, also have storage properties. Within the framework of molecular dynamics, the effect of strain hardening of membrane HEA alloys is experimentally presented – the mechanism of synergy with multiple deformation. As a result of such hardening, a partial transformation of the austenitic phase into amartensite phase occurs with the formation of twinning in their fcc/hcp grains and the formation of a two-phase matrix structure.
Keywords: nanocrystalline alloys, modeling, alloying, work hardening, matrix structure, eutectic phases, high-entropy alloys, austenite, martensite, membranes, hydrogen, hydrides.

Bogdanova E.A., Skachkov V.M., Nefedova K.V.
Preparation of biocomposites based on nanoscale hydroxyapatite with titanium compounds – page 521
Abstract: The article discusses the possibility of obtaining a hardened composite material with a porous structure based on nanostructured hydroxyapatite (HAP) synthesized by precipitation from a solution. The new material by the mechanochemical synthesis of HAP with reinforcing additives of titanium compounds was obtained. The synthesized samples are certified using some modern physico-chemical methods of analysis. The influence of the qualitative and quantitative composition of the composite on the sintering processes, porosity, strength characteristics, the degree of dispersion and morphology of the studied samples is shown. It has been experimentally established that a sample based on hydroxyapatite, reinforced with non-stoichiometric titanium dioxide of the composition Ca₁₀(PO₄)₆(OH)₂ – 15%TiO_x has the maximum strength characteristics and constant composition. The composite material, having a dense uniform structure with a high degree of crystallinity and a developed porosity, is a promising material for further research in order to introduce it into medical practice. A patent application has been filed on the developed composite material.
Keywords: hydroxyapatite, titanium oxide, titanium compounds, composite biomaterials, crystallinity, microhardness.

Bolotov A.N., Novikova O.O., Meshkov V.V.
Viscometric studies in the process of synthesis of magnetic lubricant nano-oils – page 531
Abstract: In the field of tribology, magnetic lubricating oils are promising, in which polymers are used to increase their colloidal stability, but their use is limited by the low magnetization of the colloid. It is possible to increase the magnetization of nanooils by synthesizing polymer shells directly on the surface of magnetic particles in the process of obtaining nanooils. The features of the technology for the synthesis of magnetic lubricating nanooils with polymeric solvation shells on particles, which protect them from coagulation, are described. Polymerization of hydroxy acid molecules proceeds by the mechanism of polycondensation on the solid surface of magnetite. The viscosity of the magnetic colloid increases due to the increase in the thickness of the solvate shell. Proceeding from this, a differential equation is proposed, which shows the dependence of the growth rate of the colloid viscosity on the rate of the polycondensation reaction. An experimental verification of the equation showed that it is fulfilled with an accuracy up to 8%. The resulting equation makes it possible to determine an important thermodynamic characteristic – the activation energy of the process of synthesis of polymer shells on the surface of dispersed particles. For calculations, it is necessary toknow the rate of change in the viscosity of a colloid with a dispersion medium without a monomer (hydroacid). Therefore, in the process of the polymer synthesis, samples of the intermediate magnetic colloid of a small volume are taken, which are used to determine the viscosity of the colloid and dispersion medium containing monomers. Then the viscosity of the colloid with a pure dispersion medium is found, which is necessary for calculating the activation energy of the polycondensation reaction. According to estimates, the error in determining the activation energy does not exceed 11%. In practice, using the values of the activation energy of polymerization, it is possible to carry out a purposeful choice of the optimal temperature-time regime for stabilizing the magnetic colloid in order to obtain a magnetic nanooil with the required viscosity and aggregative stability characteristics. Experimental studies were carried out on specially designed instruments for assessing the colloidal stability and dynamic viscosity of magnetic colloids.
Keywords: colloidal systems, magnetic lubricating nanooils, viscosity, colloidal stability, activation energy of polymerization.

Bolotov A.N., Novikova O.O.
The effect of the nanodisperse phase of magnetic oils on their lubricating properties – page 545
Abstract: The work is devoted to the study of processes occurring in the boundary lubricant layer, in which nanodisperse magnetic particles play a decisive or significant role. The friction between metal surfaces with lubricated oils of different concentrations of the magnetic nanodisperse phase was studied. The dispersion medium of magnetic oils consisted of liquids with various physico-chemical properties: dioctylsebacinate, triethanolamine, polyethylsiloxane. It has been shown that the wear intensity of surfaces with a hardness higher than that of nanoparticles monotonically increases with increasing the particle concentration, and wear is abrasive in nature. The wear rate of softer materials passes through a minimum at a particle concentration of about 2 vol.%. Magnetic separation of large agglomerates in oil allows for some time to reduce the abrasive wear until they are formed again under friction conditions. It was not possible to identify the regularities of the influence of nanodispersed particles on the friction force, it is probably insignificant. Several examples of the indirect effect of nanodispersed particles on the boundary friction are considered. In all the examples, the determining role plays huge area of the active surface of particles per unit volume of oil. For example, under conditions of friction, atomic hydrogen can be actively formed during the chemical interaction of fatty acids with the surface. Atomic hydrogen accumulates in the subsurface pores and is crystallized there. The increased pressure in the pores created by hydrogen molecules leads to an increase in wear by the peeling mechanism. The established regularities of the influence of nanodispersed particles on the rate of formation of the boundary lubricant layer and the corrosion wear of surfaces caused by surface-active additives in magnetic oil are of scientific interest.
Keywords: nanodisperse particles, magnetic oil, grease, friction, wear.

Vostrov N.V., Solnyshkin A.V., Morsakov I.M., Belov A.N., Krylov P.N.
Investigation of the physical properties of PVDF thin films obtained by 4D printing – page 561
Abstract: In this work, we searched for the optimal way to create ferroelectric nanostructured composite materials based on 4D-printed polyvinylidene fluoride polymer films. Method fused deposition modeling allow using polyvinylidene fluoride and its copolymers not only in microelectronics as pyroelectric and piezoelectric sensors, as well as creating dynamic memory elements, organic solar cells and used in robotics. At the first stage of the work, the authors were selected optimal extrusion parameters for the manufacture of a thread from powder and granules. The next stage of the work included the analysis and determination of printing parameters by the method of layer-by-layer filament deposition to obtain the best quality of polymer films. Using scanning electron microscopy, the existence of two phases, a polar β-phase and a nonpolar α-phase, is shown, where the crystalline phase is observed in the form of lamellar crystals chaotically oriented in the α-phase matrix. Pyroelectric measurements performed by the dynamic method showed the presence of a noticeable pyroelectric response in polyvinylidene fluoride films obtained using additive technologies, bypassing the orientation extraction stage. The calculation of the pyroelectric coefficient gives values corresponding to the values of the pyroelectric coefficient for polyvinylidene fluoride samples obtained by traditional methods.
Keywords: composite, polymer ferroelectric, additive technologies, 4D printing, 3D printing, spontaneous polarization, piezoelectric effect, pyroelectric effect, scanning electron microscope.

Guseva O.S., Malyshkina O.V., Mitchenko A.S.
Effect of modifiers on the barium niobate-calcium ceramics structure – page 572
Abstract: In this work, the ceramic samples Са_0,3Ba_0,7Nb₂O₆ pure and with modifying additives (5%) SrTiO₃, KTaO₃ or LiTaO₃ were obtained by solid-phase synthesis. All studied compositions of ceramics revealed the presence of large and small grains. It is shown that the addition of LiTaO₃ to the composition of Са_0,3Ba_0,7Nb₂O₆ ceramics reduces the grain size by an order of magnitude, while the addition of SrTiO₃ leads to an elongation of the grain shape. Based on the analysis of the elemental composition, it was found that the introduction of modifiers into the composition of Са_0,3Ba_0,7Nb₂O₆ reduces the excess of oxygen in the structure of tetragonal tungsten bronze, compared to unmodified Са_0,3Ba_0,7Nb₂O₆ ceramics. The maximum on the temperature dependence of the permittivity is practically independent of the type of modifier and is located in the range of 279-285°C. This is 60 degrees higher than the Curie temperature of the Са_0,3Ba_0,7Nb₂O₆ single crystal. Regardless of the measurement temperature, Са_0,3Ba_0,7Nb₂O₆ + 5%SrTiO₃ material has the maximum value of the permittivity. Whereas the minimum value of the permittivity at room temperature has the Са_0,3Ba_0,7Nb₂O₆ + 5%LiTaO₃ sample, and at the Curie point, the Са_0,3Ba_0,7Nb₂O₆ sample.
Keywords: piezoelectric ceramics, barium-calcium niobate, lead-free materials, modifiers, grain structure, permittivity.

Gyrdashova O.I., Stepanov A.E., Naumov S.V., Shkerin S.N.
Effect of synthesis conditions on the formation of Y3-xLaxFe5-yO12+δ/La1-xYxFe1-yO3 composite – page 583
Abstract: Glass-like composite materials with high oxygen conductivity values were obtained by growing from a homogeneous melt by the method of non-melting zone melting. A complex architecture of the composite is observed: the main phase is highly defective in cationic and anionic sublattices Y_3-xLa_xFe_5-yO_12+δ with a garnet structure, inside which the germination of filamentous crystals La_1-xY_xFe_1-yO₃ with a perovskite structure is observed. The effect of the method of synthesis of polycrystalline precursors used as raw materials for the production of the melt on the formation of the structure of composites La_1-xY_xFe_1-yO₃/Y_3-xLa_xFe_5-yO_12+δ is investigated. The composite obtained from the precursor formed by the formate method contains ~87 mol.% of the main phase.The composite obtained from the precursor formed by the self-propagating high-temperature synthesis is ~76 mol.% of the garnet phase. The obtained composites have a certain growth direction of the main phase Y_3-xLa_xFe_5-yO_12+δ <100>.
Keywords: yttrium ferrite, garnet structures, synthesis, precursors, morphology, composites, oxygen conductivity.

Devitsky O.V.
Structure and composition of thin GaAs1-x-yNxBiy films produced by pulsed laser deposition – page 593
Abstract: Uniaxial cold pressing was used to fabricate GaA_s0,9Bi_0,1 targets with 10% Bi content. Thinfilms of GaAs_1-x-yN_xBi_y onto a GaAs (100) substrate were obtained from the formed GaAs_0,9Bi_0,1 targetby pulsed laser deposition in an argon-nitrogen gas atmosphere, and their structure and compositionwere studied. It is shown that on the surface of the film there are predominantly small microdropletswith a diameter of less than 0,5 μm, formed by Bi atoms. Large microdroplets with a diameter of 2 to 6μm consist partly of Bi and Ga. No microdroplets formed only from Ga were found. It is noted thatsmall Ga microdroplets are adsorbed on the surface of large Bi microdroplets without forming a GaBialloy. It was also found that the formation of Bi microdroplets also occurs due to the segregation of Biatoms on the film surface. The energy-dispersive spectroscopy data make it possible to characterizethe resulting thin films as GaAs_0,995N_0,015Bi_0,03. The mean square roughness of the film surface was 12,2nm. The resulting GaAs_0,995N_0,015Bi_0,03 film has a polycrystalline structure. An analysis of the X-raydiffraction data showed that the film grew according to the Volmer-Weber law, when islands arenucleated and their sizes subsequently increase. The nuclei are most likely formed by GaAs, GaN,GaAsN, GaAsBi, and GaAsNBi. The calculated full width at half height for GaAs_0,995N_0,015Bi_0,03 was –0,8656ʺ, and the average crystallite size was 1,6 nm.
Keywords: thin films, III-V-N-Bi, GaAs1-x-yNxBiy, pulsed laser deposition, diluted nitrides, diluted bismuthides.

Zajogin A.P., Trinh N.H., Malets M.A., Patapovich M.P.
Peculiar properties of methods for obtaining amorphous nanofilms for creating gas-sensitive sensors under the action of laser double pulses on the surface of a target containing tin – page 602
Abstract: A layer-by-layer analysis of metals and alloys has been carried out, and the possibility of deposition of nanofilms containing tin in their composition on various types of surfaces (metal, glass) under the action of dual laser pulses on a target in an air atmosphere has been studied. The experiments were carried out using the laser two-pulse multichannel atomic emission spectrometer LSS-1. The advantages of the pulsed laser deposition as a method for producing clusters and fractals are: versatility in relation to the material, the ability to exclude impurities, the flexibility of the method, and the ability of controlling the formation of film structures. The performed spectroscopic studies of the laser plasma formed by the action of two successive pulses on a target illustrate the development of methods for obtaining nanoclusters of various chemical elements. This method can be used to obtain nanofilms of not only pure metals, but also composite alloys. The possibility of obtaining nanofilms for creating gas-sensitive sensors is shown.
Keywords: double laser pulses, laser plasma, layer-by-layer analysis, deposition of thin films, nanopowder technologies, multichannel atomic emission spectrometry.

Ivanov Yu.F., Klopotov A.A., Lopatin I.V., Ivanova O.V., Petrikova T.L., Petukevich M.S., Nikonenko E.L.
Phase formation in high-chromium steel under electron-ion-plasma treatment – page 609
Abstract: The surface alloying was carried out by single-cycle and multi-cycle (5 cycles «sputtering-irradiation», in each cycle the thickness of the titanium film 0,5 µm), i.e. high-speed melting of the system «film (Ti)/(steel AISI 310S) substrate» by pulsed electron beam. Nitriding (793 K; for 1, 3 and 5 hours) was carried out under conditions of realization of the elion (electron and ion) treatment mode. The isothermal cross sections of the ternary systems of the state diagram of the Cr – Fe – Ni – Ti – N alloy formed at different stages of the complex treatment of steel are considered. It is shown that (1) irradiation of steel by a pulsed electron beam is accompanied by the formation of a structure of high-speed cellular crystallization of solid solution based on γ–Fe; (2) nitriding of steel in the initial state is accompanied by formation of nitrides of iron Fe₄N and chrome CrN with a total content of 79,8 wt.%; (3) pulsed electron-beam pre-irradiation of steel leads to a decrease in the rate of nitride formation during subsequent nitriding; the total nitride content of 53 wt.%; (4) regardless of the number of alloying cycles (titanium concentration in the surface layer) after five hours of nitriding in the samples formed a surface layer of nitrides of chromium and iron (1 cycle of doping) or nitrides of chromium and titanium (5 cycles of doping).
Keywords: complex electron-ion-plasma treatment, electron plasma component heating of samples, high-chromium steel, surface alloying, phase composition.

Kapustinа G.G., Leonenko N.A.
Mechanisms of laser impact on ultra-fine mineral medium – page 621
Abstract: The development of modern technologies for the complex extraction of valuable components from refractory ores and technogenic deposits is possible on the basis of the latest achievements of fundamental sciences, a combination of physicochemical, enrichment and metallurgical processes. The paper describes the results on the impact of laser radiation on mineral samples with ultrafine «non-recoverable» gold from silt ponds-settlers of alluvial deposits in the Far East. The object of research is the impact of a source of continuous laser radiation on samples of minerals, objects of alluvial deposits containing submetric and nanosized forms of gold that are not recoverable by traditional gravity methods. The purpose of this work was to study the processes of interaction of laser radiation with dispersed mineral media containing ultrafine gold and to determine the conditions for agglomeration of ultrafine gold. Electron microscopic images of the samples were obtained using a LEO EVO 40HV microscope (Carl Zeiss, Germany) equipped with an INCA-ENERGY energy-dispersive analyzer. A model is proposed that describes the processes at the boundary of heterogeneous phases. An analysis of the discovered effect of gold agglomeration made it possible to formulate technical solutions that were reflected in patents for inventions. The discovered effect of gold agglomeration made it possible to find technical solutions in the form of patents for inventions.
Keywords: laser-induced, ultrafine, colloid-ion, gold, gold-bearing mineral products, structural ordering, scanning electron microscopy.

Klychkov N.A., Simakov V.V., Sinev I.V., Shikunov D.A.
The effect of copper and zinc oxide additives on the electrical and gas-sensitive properties of tin dioxide composite layers – page 632
Abstract: Composite thin films based CuO:SnO₂ and ZnO:SnO₂ with different impurity concentrations was synthesized by sol-gel method by mixing sols. The films were annealed in oxygen-containing atmosphere at 550°C. A contact system was formed on top of the films by thermal evaporation of chromium, followed by deposition through a mask onto the sample. Based on the temperature dependence of conductivity for layers based on pure tin dioxide, a local maximum of conductivity is observed in the range of 250°C, which is probably due to the thermal activation process of oxygen desorption. Conductivity of SnO₂ layers was decreased as the concentration of Cu dopant. 2% Cu additive reduces the long-term conductivity drift by an order of magnitude. Arguably it’s the consequence of occurrence the low mobility complexes created by copper atoms and oxygen vacancies. The best sensitivity to ethanol vapors in all concentration range was shown by 6%Zn doped samples. Accordingly, supplementations of Cu and Zn boost sensitivity of SnO₂ layers to ethanol and decrease response time by its impact at 150-300°C range.
Keywords: sol-gel method, composite gas-sensitive layers, tin dioxide, conduction drift, gas sensor’s response time.

Korolkov O.E., Pakhomov M.A., Polyakov A.V., Valiev R.Z., Stolyarov V.V.
Effect of grain size and duty ratio on the mechanical behavior of titanium under tension with pulsed current – page 639
Abstract: The influence of a high-density pulsed current on the deformation behavior of titanium with different structure refinement is studied. A comparison of the features of the deformation curves has been carried out of coarse-grained and nanostructured commercial pure Ti Grade 4 under tension with the introduction of a pulsed current. A current of various duty ratio and densities was supplied from a pulse generator to a sample in the grips of a tensile testing machine. The microstructure of a coarse-grained titanium in the sample head and near the fracture region in the longitudinal section was studied by optical microscopy. To study the microstructure of nanostructured titanium foils, the transmission electron microscopy was used. The electroplastic effect in the studied materials manifested itself in the tensile curve in the form of separate downward stress jumps. Under the same regimes of high-duty ratio pulsed current, the amplitude of stress jumps in the coarse-grained titanium is higher than in the nanostructured titanium. For a low duty ratio current the stress jumps are the same in the plastic region. A high duty ratio pulsed current in nanostructured titanium led to an anomalous hardening effect, the physical nature of which needs a further investigation. The used modes of the pulsed current did not lead to structural changes noticeable under optical magnification of the tensile samples, except for the disappearance of twins and the separation of impurity particles in the coarse-grained titanium. The fractographic fracture patterns of nanostructured titanium tested with and without current indicate ductile fracture without significant changes, which testified a minimal thermal contribution during the experiments.
Keywords: tension, titanium, nanostructure, electroplastic effect, pulsed current, fractography.

Kravchenko D.A., Medvedeva O.N.
Studies of the structure and properties of dental crowns made by selective laser melting and according to the technology of casting – page 652
Abstract: In recent times, 3D printing technologies are a young and actively developing production sector for many areas of economy, from aerospace and mechanical engineering to medicine. The obvious advantage of introduction of the additive technologies in medicine and in particular in dentistry is high accuracy in producing complex details, individually designed implants and prostheses for their maximum match with a place of injury or a substituted object, considerable reduction both the product materials and auxiliary materials usage. However, questions arise about the limits of applicability and reliability of the additive technologies with their active introduction. The properties of dental crowns made of nickel-chromium alloy NH-Dent NS vac and cobalt-chromium powder PR-KH28M6 were studied in this research. For the production of samples was used selective laser melting technology, which belongs to a number of additive technologies, and the casting technology in the mold. A comparative analysis of the microstructure of the samples, the surface profile and the Vickers hardness was carried out.
Keywords: additive technologies, medicine, dentistry, selective laser melting technology, selective laser melting, microstructure, surface profile, hardness of samples.

Masloboeva S.M.
Analysis of investigations of the lithium niobate charge LiNbO3:Mg synthesized on the basis of Nb2O5:Mg precursors of different genesis – page 662
Abstract: An analysis was made of studies on the preparation of a charge of lithium niobate used for growing crystals LiNbO₃:Mg by the Czochralski method. The charge was synthesized on the basis of precursors Nb₂O₅:Mg of different genesis. The results of studies of the mixture by X-ray phase analysis, atomic emission spectrographic analysis, gas chromatography-mass spectrometry, mass spectrometry with inductively coupled plasma and laser ablation are presented. It has been established that in the studied systems, a uniform distribution of magnesium impurities in the charge is observed, which leads to the production of crystals of high optical quality with impurity distribution coefficients above unity. It has been shown that the presence of organic inclusions makes it possible to introduce more magnesium into the growing crystal. The results are of great importance in the technology of growing single crystals of lithium niobate when choosing a method for the synthesis of a charge in order to use the crystals obtained from it in specific areas of technology.
Keywords: niobium pentoxide, genesis, doping with magnesium, synthesis of lithium niobate charge, impurity distribution, single crystal, optical quality.

Nagaplezheva R.R., Orakova M.M., Kushkhova M.Yu., Tseeva F.M., Mishaev H.A.
Influence of vacuum-plasma treatment modes on the surface photo-EMF of single-crystal silicon – page 671
Abstract: Plasma technologies in the last quarter of the twentieth century made a real scientific and technological revolution in microelectronics. Having come to the world of microelectronics technology as a necessary alternative to liquid etching, which had exhausted its resource by that time, plasma or «dry» technologies became the main tool for creating elements of electronic products. The 21st century, undoubtedly, began and proceeds under the sign of the improvement of such technologies in solid-state electronics. Plasma technologies include a set of methods for depositing thin and ultrathin layers on a semiconductor substrate, as well as a set of methods for dimensional etching of such layers with specified etching parameters. If we consider the methods of size etching using dry technologies, it should always be taken into account that the whole range of such methods is wide. Some methods, such as radical and plasma-chemical etching, imply a mild, purely chemical interaction of the plasma medium with the substrate material, resulting in the formation of a volatile etch product and its removal (pumping) from the plasma volume. Another group of «dry» methods includes methods of purely physical impact of high-energy plasma particles on the surface of the material and the removal of atoms from the surface only as a result of sputtering of the material. The surface photo-EMF method was used to study the real surface of single-crystal p-type silicon in the temperature range T = 289-473 K before and after plasma treatment. A significant difference was found in the surface electronic states spectra obtained by heating and cooling the samples. Heating leads to desorption of gases and dissociation of water molecules in the surface layer, which reduces the surface potential by an order of magnitude.
Keywords: plasma, photo-EMF, plasma surface treatment, silicon, surface electronic states.

Nalimova S.S., Shomakhov Z.V., Gerasimova K.V., Punegova K.N., Guketlov A.M., Kalmykov R.M.
Gas-sensitive composite nanostructures based on zinc oxide for detecting organic solvent vapors – page 678
Abstract: The paper shows the possibilities of using ZnO-Fe composite structures as gas-sensitive layers for detecting organic solvent vapors exemplifying on isopropyl alcohol. Composite structures were formed based on zinc oxide nanorods synthesized by the hydrothermal method, due to changes in their composition in a ferrous sulfate solution. The chemical composition of the surface was studied using X-ray photoelectron spectroscopy. It is shown that when using a ferrous sulfate solution with a concentration of 0,025 mol/l, iron and zinc atoms are observed on the surface. An increase in the concentration of the solution to 0,05 mol/l leads to the deposition of iron oxide particles on the surface of the nanorods. The study of some gas-sensitive characteristics was carried out at 250°C when exposed to isopropyl alcohol vapors in the concentration range from 200 to 1000 ppm. It was found that the response value of composite structures ZnO-Fe (0,025) exceeds the corresponding value for the zinc oxide nanorods, that may be due to the high content of oxygen vacancies in the composite sample.
Keywords: zinc oxide, gas sensors, composite nanostructures, X-ray photoelectron spectroscopy, organic solvent.

Nikolaychuk P.A.
Electrodeposition of silver nanoparticles for the development of electrochemical sensors: a short review – page 688
Abstract: In the present review the studies performed in the last two decades devoted to the electrodeposition of silver nanoparticles on the surface of carbon electrodes and their implementation in analytical chemistry are described. Usually graphite or glassy carbon electrodes (including screen-printed electrodes) are used, and the electrodeposition is performed from the solutions of potassium nitrate and silver nitrate during a few minutes. Silver nanoparticles or modified nanocomposites including silver nanoparticles are then immobilized on the surface of the electrodes, and obtained electrochemical sensors are capable to determine various compounds using different voltammetric methods with excellent selectivity and very good linearity range and precision. The described methods of analysis allow the determination of microgram quantities of hydrogen peroxide, glucose, cholesterol, methyl parathion, Pb²⁺ ions, chloramphenicol and metronidazole, doxorubicin, entacapone, tyrosine and tryptophan, lamotrigine, chromium (VI), antimony (III), trinitrotoluene, oligonucleotides and the bacterium Pseudomonas aeruginosa.
Keywords: silver nanoparticles, glassy carbon electrode, graphite electrode, electrodeposition, electroanalysis, voltammetry.

Skachkov V.M.
Features of dynamics change of properties of diffusion-hardening solder at various conditions – page 699
Abstract: A study was conducted of the change in the hardness of diffusion-hardening solder based on a low-melting gallium alloy: gallium-tin-zinc when interacting with the Spherical copper-tin alloy powder (SCTAP5) under normal conditions (temperature 25°C) and subjected to low-temperature (125°C) heat treatment. Mechanical properties are estimated by measuring microhardness at various time intervals. A differential thermal analysis was carried out, with calculations of thermal effects. The phases formed as a result of diffusion hardening were determined by X-ray phase analysis, and the parameters of the crystal lattices of the phases were compared under different conditions of diffusion hardening. It is shown that at different processing temperatures, different phases are formed – nanoscale intermetallic compounds, and with the help of a scanning electron microscope, the phase of tin released as a result of physicochemical transformations is found. It has been experimentally proved that diffusion-hardening solder without heat treatment gains hardness slowly, and after 60 days the hardness approaches to that of the sample subjected to heating, which also continues to gain hardness very slowly. Thus, it is shown that diffusion-hardening solders after six hours of low-temperature treatment have not yet reached physico-chemical equilibrium.
Keywords: composite diffusion-hardening solders, exothermic effects, properties, microhardness, differential thermal analysis, X-ray phase analysis.

Skachkov V.M., Pasechnik L.A., Medyankina I.S., Sabirzyanov N.A.
Properties of diffusion-hardening composite solder modified with tungsten powders – page 707
Abstract: The article considers the regulation of the properties of diffusion-hardening solder based on a low-melting gallium-tin-zinc alloy and copper-tin alloy powder by introducing inert tungsten metal powders. After heat treatment at low temperatures (125°C), the microhardness of composite diffusion-hardening solders with a tungsten content of 5, 10, 15 and 20% is estimated. It is shown that the heat treatment at low temperatures for 6 hours does not lead the solder to reach an equilibrium state, physico-chemical transformations are still ongoing, which shows an increase in the hardness of the samples after two months. The X–ray phase analysis has been used to determine the phases formed as a result of the diffusion hardening: micro- and nanoscale intermetallic compounds and metallic tin in the form of nanoscale inclusions in the space between the grains of copper alloy powder. Due to small additions of tungsten as a filler, inert to the effects of gallium, but well wetted by it, the characteristics of diffusion-hardening solder are improved. Judging by the microhardness, the introduction of 15% tungsten is optimal.
Keywords: composite diffusion-hardening solders, metal powder, properties, tungsten, microhardness, differential thermal analysis.

Sokolova E.M., Boiko A.S., Fokina M.I., Ponomareva A.A.
Development of tetraethoxysilane-based polymer absorbing coating with an adding of the cobalt oxide for a laser surgery – page 717
Abstract: The use of generated jets as «micro incisors» finds its application in laser surgery. Such methods of laser exposure are used to remove neoplasms, such as intervertebral hernias and cysts. An optical fiber is attached to the laser, which is inserted into the hernia or cyst through a puncture needle. To increase the efficiency of laser exposure, it is necessary to accumulate energy at the end of the waveguide by forming an absorbing coating, which should have high adhesion to quartz. In this work, a study was carried out on the development of a technique for polymer films by the sol-gel method for use in laser surgery as an absorbing coating. Tetraethoxysilane was chosen as a precursor for the formation of a polysilicate mesh holding small cobalt oxide particles. Optical, morphological, and absorbing properties of coatings obtained onto quartz glasses were studied in this work. Additionally, the solutions and the obtained coatings were studied using IR spectroscopy, the results of which showed the absence of a qualitative change in the sols during long-term storage (up to 3 weeks) and the formation of a three-dimensional silicate network and cobalt oxide in the films. The study of the surface morphology of the obtained coatings showed that high concentrations of cobalt salts are not required for the uniform distribution of the synthesized cobalt oxide. The absorbing properties of the samples were tested using an IR laser and a thermal imager. Owing to the research the optimal composition of the coating for the deposition on quartz waveguides was chosen.
Keywords: tetraethoxysilane, cobalt oxide, quartz, sol-gel technology, IR spectroscopy, laser radiation, absorbing coating.

Shomakhov Z.V., Nalimova S.S., Shurdumov B.Z., Maximov A.I., Moshnikov V.A.
Zinc stannate nanostructures for fast response gas sensors – page 726
Abstract: The possibilities of using zinc stannate nanostructures as sensitive elements of fast response gas sensors are considered, which are of great interest for use in a variety of applications from the detection of toxic substances to air quality monitoring or medical diagnostics. The synthesis of zinc stannate nanostructures was carried out by hydrothermal treatment of zinc stannate nanorods in a solution of potassium stannate and urea at different concentrations of precursors. The chemical composition of the sample surface was analyzed by X-ray photoelectron spectroscopy. It is shown that as a result of hydrothermal treatment, Sn⁴⁺ ions appear on the surface of zinc oxide nanorods. The study of gas-sensitive characteristics was carried out under the influence of isopropyl alcohol vapors at temperatures of 156°C and 310°C. It is shown that the maximum response at 310°C to 1000 ppm of isopropyl alcohol is 8,24. At the same time, the zinc stannate samples have a fast response of 23 s.
Keywords: .

Yurov V.M., Ibragimova D.A., Portnov V.S., Mausymbayeva A.D.
Nanostructures of rare-earth metals in the coals of the shubarkol deposit – page 736
Abstract: The rare metals of the Shubarkol coal deposit have a surface layer thickness of about 3 nm, i.e. are nanostructures. The thickness of the surface layer of the coal itself is of about 0,2 µm, i.e. it is a mesostructure. The pore radius in the coal substance is 30,6 nm, which corresponds to mesopores, and the specific surface area of coal is 857 m2/g. Rare metals, either in the form of pure impurities (~ 3 nm), or in the form of oxides (~ 7 nm), or in the form of organic impurities (~ 1-3 nm), freely enter into mesopores of the coal. The forms of occurrence of uranium and rare metals in the coals of the Shubarkol deposit indicate that their concentration in the coal is due to the leading role of the hydrogenous mechanism. In the d(I) layer, all rare metals are nanoluminophores, which can be considered as sensitive molecular probes for studying the structure of coal. It is emphasized that the influence of size effects on kinetics of the luminescence decay and anomalous thermalization of rare earths can be easily obtained experimentally. The fractal dimension of Shubarkol coal is 2,60, which is lower than that of anthracite – 2,74. In the mesoporous structure of Shubarkol coal, the adsorption of rare metal impurities is highly developed due to the formation of adsorption layers on the surface of these mesopores, which lead to volumetric filling of these pores by mechanism of the capillary condensation.
Keywords: surface layer, rare metal, nanostructure, mesostructure, atomic volume, size effect, carbon matter, fractal.

5. NANOCHEMISTRY – page 747

Bibanaeva S.A.
Synthesis of aluminosilicate zeolites in the conditions of alumina production – page 747
Abstract: The work is devoted to study of the possibility of obtaining synthetic sodium and calcium aluminosilicates from recycled solutions of alumina production by the hydro-alkaline method. The chemical qualitative and quantitative composition and morphology of zeolites obtained under conditions of high-temperature autoclave leaching have been studied. X-ray phase studies aimed at determining the composition and structure of the obtained aluminosilicate zeolites were carried out. The prospects of the method of the autoclave synthesis of synthetic zeolites with a high yield of the final product with the particle size up to 5 microns are shown. It has been established that the method allows the production of zeolites in parallel with the technological scheme of bauxite processing at an alumina plant, while minimally weighing down the production process. The resulting aluminosilicate zeolite has a wide range of applications in various industries. According to the results of the research, 2 applications for invention patents were filed.
Keywords: circulating solution, zeolite, calcium aluminosilicate, processing, calcium oxide, alumina production.

Blinov A.V., Slyadneva K.S., Gvozdenko A.A., Golik A.B., Taravanov M.A., Nazaretova E.D.
The effect of the mixing rate of the reaction mixture on the dispersed characteristics of the nanoemulsion of fat-soluble vitamin E (alpha-tocopherol acetate) – page 754
Abstract: The article presents the results of a study of the effect of the mixing rate on the dispersed characteristics of nanoemulsions of the fat-soluble vitamin E (alpha-tocopherol acetate). The mixing speed was varied in the range of 3000-22500 rpm. The average hydrodynamic radius of the micelles of fat-soluble vitamin E was considered as an output parameter, which was determined by the method of the dynamic light scattering. It was found that as a result of synthesis, micelles of the fat-soluble vitamin E emulsions are formed, having a monomodal size distribution. The smallest average hydrodynamic radius of the particles was 22 nm. It was found that an increase in the mixing speed from 3000 to 22500 rpm causes a decrease in the average hydrodynamic radius of micelles. The greatest changes are observed at τ = 30 s: a decrease in the average hydrodynamic radius of micelles R_m occurs by 3,3 times (from 210 to 63 nm). It is important to note that an increase in other synthesis parameters also leads to a decrease in the value of the average hydrodynamic radius of micelles of the vitamin E nanoemulsions. By v = 22500 rpm an increase in the mixing time τ from 30 s to 270 s leads to a decrease in R_m by 19 nm (from 63 to 44 nm).
Keywords: fat-soluble vitamin E, nanoemulsion, hydrodynamic radius, mixing speed.

Blinova A.A., Yasnaya M.A., Maglakelidze D.G., Taravanov M.A., Lapin V.A., Leontiev P.S.
Study of the structure and properties of zinc silicate stabilized with L-histidine – page 763
Abstract: This paper presents the results of a study of the process of stabilization of zinc silicate nanoparticles using the amino acid L-histidine. Zinc acetate was used as a precursor, sodium silicate was used as a precipitant, and the amino acid L -histidine acted as a stabilizer. Synthesis was carried out by chemical precipitation in an aqueous medium. A simultaneous thermal analysis was carried out, as a result of which it was found that the addition of an amino acid to nanosized zinc silicate has a great influence on the crystal structure and thermal transitions for this material. Next, the X-ray phase analysis was carried out, which showed that of zinc silicate particles have an amorphous structure and are in a nanoscale state. At the next stage of the work, the process of interaction of an amino acid with a zinc silicate particle was studied by IR spectroscopy. The results of the study showed that stabilization of particles is accompanied by the formation of a chemical bond between silicon in the zinc silicate molecule and the amino group in the L -histidine molecule.
Keywords: nanosized zinc silicate, amino acids, L-histidine, zinc acetate, sodium silicate, phase composition, simultaneous thermal analysis, derivatogram, IR spectroscopy, powder diffractometry.

Bogdanova E.A., Skachkov V.M., Nefedova K.V.
Development of composite mixtures based on hydroxyapatite and biogenic elements for the formation of bioactive coatings – page 771
Abstract: The hardened composite material with a porous structure was obtained by mechanochemical synthesis of nanostructured hydroxyapatite synthesized by precipitation from an aqueous solution with reinforcing additives of zirconium dioxide and silicic acid. Food gelatin is used as a binder. The influence of the phase composition on the physico-chemical properties of coatings (adhesive strength, microhardness, specific surface area, microstructure) is estimated. It has been established that the use of composite material together with gelatin as a part of a bioactive coating makes it possible to increase its hardness and adhesive strength. A patent application has been filed for the developed bioactive coatings based on nanoscale hydroxyapatite and biogenic elements with a binding agent. The composition of the dry mixture based on hydroxyapatite has been developed, which ensures a long shelf life without negative consequences and creates simple transportation conditions. Dilution of the dry mixture with distilled water gives a suspension that is convenient to use for coating implants of any configuration.
Keywords: hydroxyapatite, composite materials, biogenic elements, gelatin, collagen, bioactive coatings, adhesion.

Krut’ko V.K., Doroshenko A.E., Musskaya O.N., Kulak A.I.
Obtaining octacalium phosphate in aqueous medium during the interaction of calcite with monocalcium phosphate monohydrate – page 782
Abstract: Calcium phosphate composite powders consisting of brushite and calcite were obtained in an aqueous medium from a CaCO₃/Ca(H₂PO₄)₂ suspension at Ca/P ratios of 1,33, 1,50, 1,67, pH 5–7, and maturation time of 21-50 days. Prolonged maturation (up to 68 days) of composite calcium phosphate powders led to a hydrolytic transition of brushite to octacalcium phosphate, the amount of which increased with increasing duration of the maturation stage. Drying calcium phosphate powders at 37°C for 24 h contributed to the partially transition of the metastable phase of octacalcium phosphate to apatite represented by amorphous calcium phosphate. The presence of vibrations of О–Н at 633 cm^-1 as the shoulder on the IR spectra indicates the presence of apatite in calcium phosphate powders. The use of an electric current (20 mA/cm², 3–20 min) for a local increase of the pH value made it possible to increase the amount of octacalcium phosphate in the composition of the composite powder, which has a characteristic rosette morphology of thin lamellar crystallites.
Keywords: octacalcium phosphate, calcite, monocalcium phosphate monohydrate, brushite, apatite, hydrolytic maturation.

Krut’ko V.K., Maslova L.Yu., Musskaya O.N., Kulak A.I.
Composites based on calcium phosphate foam ceramic and hydroxyapatite gel – page 791
Abstract: Bioactive calcium phosphate composites were obtained, consisting of open-pore multiphase calcium phosphate foam ceramic based on α / β-tricalcium phosphate, β-calcium pyrophosphate, biomimetic apatite and 5% hydroxyapatite gel at a mass ratio (ceramic foam / hydroxyapatite gel) of 1:3 and 1:10. Preliminary modification of the calcium phosphate foam ceramic with biomimetic apatite in a concentrated SBF×5 solution allows increasing the static strength to 0,05 MPa with a slight decrease in porosity and maintaining the open-pore structure of polyurethane foam. Calcium phosphate composites have increased resorbability in SBF×5 and are resorbed 3–5 times faster compared to calcium phosphate foam ceramic. The presence of a significant amount of hydroxyapatite gel increases the rate of resorption of calcium phosphate foam ceramic and the ongoing processes of apatite formation with the participation of SBF×5 ions due to its high reactivity. The obtained calcium phosphate composites are used in regenerative treatments to fill bone defects in unloaded areas.
Keywords: calcium phosphate foam ceramic, tricalcium phosphate, hydroxyapatite gel, simulated body fluid, biomimetic apatite, resorbability.

Medyankina I.S., Svetlakova K.I., Pasechnik L.A.
Formation of cobalt hydroxosilicate in amorphous silica matrix – page 800
Abstract: The synthesis of cobalt hydroxysilicate Co₃(Si2O₅)₂(OH)₂ in a matrix of high dispersity amorphous silica has been proposed. It is shown the formation of a hydroxosilicate, which combines coordinated silica and cobalt-oxygen polyhedrons in the overall structure, as well as the availability of surface hydroxyl groups, contribute to the preservation of a high specific surface area as is in amorphous SiO₂. The hydroxosilicate also contributes to the effective manifestation of photocatalytic properties due to the presence of cobalt (2+), which has a high reactivity. As methods of synthesis of SiO₂/Сo composites hydrochemical methods are used by impregnation and autoclave treatment with solution of cobalt formate of silica. The influence of the amount of introduced cobalt on the composition, structure, and properties of a composite material containing Co₃(Si₂O₅)₂(OH)₂ in a SiO₂ matrix has been traced. SiO₂/Co composites have been tested in the hydroquinone photooxidation reaction when exposed to ultraviolet radiation. The highest degree of hydroquinone decomposition amounting to 84% in 18 hours was achieved for SiO₂/Co at a molar ratio of components Co:Si = 0.01:1.
Keywords: amorphous silica, cobalt silicate, hydrothermal synthesis, mechanosynthesis, microstructure, photocatalysis, hydroquinone.

Musskaya O.N., Krut’ko V.K., Kulak A.I., Krutsko E.N.
Modification of fiber cellulose materials with amorphized calcium phosphates and copper nanoparticles – page 811
Abstract: Etherification of the surface of cellulose carriers with phosphoric acid in the presence of urea yielded fiber materials characterized by an increased degree of swelling in aqueous media (by a factor of 1,1-1,5). The copper nanoparticles and their composites with amorphized calcium phosphates were synthesized by the borohydride method using the sodium salt of carboxymethyl cellulose as a stabilizer polymer. The obtained colloidal solutions of copper and their composites with hydroxyapatite are characterized by stability from several days to 2 months. It was found that the modification of cellulose materials (initial and phosphorylated) by the immersion method using aqueous compositions containing amorphized calcium phosphates, copper nanoparticles or composites based on them in the presence of sodium carboxymethylcellulose and ascorbic acid at pH 6 and 11 leads to a decrease in the crystallinity of the polymer carrier. It has been shown by IR spectroscopy that the amorphization of modified fiber cellulose materials is due to a change in the static homogeneity of the system of hydrogen bonds in the polymer structure.
Keywords: cellulose, phosphorylated cellulose, sodium carboxymethylcellulose, amorphized calcium phosphates, hydroxyapatite, copper nanoparticles.

Ostroushko A.A., Zhulanova (Maksimchuk) T.Yu., Kudyukov E.V., Gagarin I.D., Russkikh O.V.
Lanthanum manganite nanopowders synthesis via combustion reactions under the influence of electromagnetic field – page 820
Abstract: Lanthanum manganite doped with strontium samples were synthesized by the combustion method of nitrate-organic precursors of different composition. The combustion process was realized under the influence of an external alternating electromagnetic field and in its absence. It was found that thermochemical generation of charges occurs during precursor’s combustion, recorded as a potential difference of precursor-earth. It is shown that the composition of the initial precursor (organic component and its quantity), as well as the presence of an external alternating electromagnetic field, affect the magnitude of the potential difference that occurs, varying from -7 to 125 V. The relationship between the studied electromagnetic properties (saturation magnetization, coercive force, Curie temperature) of the obtained samples and the precursor–earth potential difference arising during synthesis is shown. The Curie temperature values varied in the range of 38-79°C for samples obtained under the influence of an alternating electro-magnetic field, and 49-104°C in its absence.
Keywords: Complex oxides, lanthanum manganite, synthesis, combustion reactions, charges, electromagnetic field, magnetic properties.

Ostroushko A.A., Menshikov S.Yu., Rozhentsev D.A., Tkachev N.K., Golub A.Ya., Tonkushina M.O.
Nanostructured catalysts of the turpentine emulsion polymerization under the influence of potassium persulphate – page 829
Abstract: We have revealed the catalytic activity for initiating the water-emulsion turpentine polymerization of some nanostructured materials such as Keplerate type Mo₇₂Fe₃₀ nanocluster polyoxometalate, nanoporous iron and nanoporous composite of intermetallic compounds Pd₂In@Pd₃In obtained by dealloying of equiatomic alloys Fe – Mn and Pd – In. For polyoxometalate solutions and nanoporous metal samples, respectively, the yield of sufficiently pure polyterpene resins when using the potassium persulphate initiation depends on the nature of the contact between the catalysts and substrates: solid-liquid-liquid or liquid-liquid. A system that did not contain catalysts was taken as the reaction medium for comparison. Based on the obtained data on the softening point, the molecular weight of the resin samples was determined. Infrared spectroscopy was used to identify the obtained products. In the reaction medium (mainly aqueous) after the isolation of polyterpene resins, chromatographic analysis revealed so valuable products as alpha-terpineol, which is used as an intermediate for obtaining flavors and flotation agents.
Keywords: Nanostructured initiation catalysts, polyoxometalates, metals, emulsion polymerization, turpentine, polyterpene resins, potassium persulfate.

Permiakov N.V., Lebedeva A.I., Maraeva E.V.
Obtainanig and study of the material based on hydroxyapatite and polycaprolactone for extrusion three- dimensional printing – page 838
Abstract: The work is devoted to the search for a scientific and technical solution for the creation of filaments based on hydroxyapatite and polycaprolactone for extrusion three-dimensional printing. Hydroxyapatite powders were obtained by chemical precipitation using microwave radiation, and the average particle size in the powder was determined. Options for creating a filament by extrusion based on a composition of hydroxyapatite and polycaproloctone for subsequent printing of scaffolds (temporary scaffolds necessary for the formation of new functional tissues) are proposed. Images of the surface of calcium hydroxyapatite were obtained using a scanning probe microscope to assess the parameters of surface roughness, which is one of the most important factors for successful cell adhesion to the scaffold surface during osseointegration processes.
Keywords: hydroxyapatite, polycaprolactone, 3D printing, nanocomposite, scaffold, scanning probe microscopy.

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Foreword – page 7

1. EXPERIMENTAL STUDIES OF NANOPARTICLES, NANOSYSTEMS, AND NANOMATERIALS – page 8

Bazzal K., Voropay E.S., Alekseenko N.A., Kovalenko M.N., Trinh N.H., Zajogin A.P.
Research of Al₂O₃ and Al nanopowder formation processes in plasma under the influence of defocused dual laser pulses on aluminum in the air atmosphere – page 8
Abstract: The influence of the magnitude and type of defocusing of twin laser pulses on the purposeful formation of the component and charge composition of laser plasma under the influence of twin laser pulses on a target made of aluminum alloy AD1 (LSS-1 spectrometer) has been studied. It is shown that when defocusing is more than 1 mm, the intensity of the ion line Al III increases several times in comparison with zero defocusing, the intensity of the ion lines Al II, N II also increases more or less monotonously. At the same time, the intensity of the bands AlO practically becomes zero. At the 1 mm defocusing value, the processes of formation of mixed nanopowders were studied and, under the influence of successive series of double laser pulses with the energy of 53 mJ and the inter-pulse interval of the iss on an aluminum target placed in a closed rectangular glass cuvette, the size of primary Al₂O₃ particles estimated using high-resolution electron microscopy was mainly 30-40 nm, and Al – 45-60 nm. The particles are collected into agglomerates.
Keywords: oxidized nanopowders Al, Al2O3, AlO suboxides, pulsed laser sputtering, laser plasma, laser spark spectrometry.

Bernatskii D.P., Pavlov V.G.
Field desorption of intercalated caesium atoms from graphene on the (100) iridium face – page 18
Abstract: The desorption of caesium atoms from the quasi-spherical carbonized surface of an iridium single crystal was studied using the field desorption microscopy. Field electron and desorption images of the surface during the formation of graphene on the (100) iridium face are obtained. The field electron images of the emitter surface before intercalation and after intercalation of graphene with caesium atoms do not change. The electric field stimulates the desorption of caesium atoms from the intercalated state, due to the breaking of the bonds of the extreme carbon atoms with the surface of the face (100) of iridium. Using frame-by-frame recording, the possibility is shown of observing the localization of graphene layer defects on the surface of the field emitter. It is also shown that the field desorption of caesium atoms from the intercalated state begins with graphene defects located along the perimeter of the graphene island. It is found that desorption centers can be located not only along the perimeter of the graphene island, but also in its central part in the case of the disordered graphene formation.
Keywords: field desorption microscopy, graphene, field emitter, alkali metals, intercalation.

Bernatskii D.P., Pavlov V.G.
Field desorption microscopy of carbon-coated field electron emitters – page 25
Abstract: Field electron emitters in the form of a metal tip with a carbon film on the surface have a number of promising operational properties. The characteristics of the emitter depend on the phase composition, thickness and uniformity of the film. Determining the parameters of films with a thickness of one or more monoatomic layers presents certain difficulties. In this paper, the formation and characteristics of carbon nanostructures on the surface of field emitters made of iridium and rhenium are studied using continuous-mode field desorption microscopy. In the field desorption images, the regions of carbon nanostructures appear as local flashes (avalanche-like desorption). Frame-by-frame analysis of flash video recordings revealed several stages of the flash formation and revealed differences in the desorption from carbon nanostructures on iridium and rhenium. The found differences are explained by formation of the single-layer graphene on iridium and a multilayer graphene on rhenium. Desorption images reveal inhomogeneities and local differences in the film thickness. It is shown that continuous-mode field desorption microscopy makes it possible to determine the regularities of formation of the field desorption images of various carbon nanostructures, in particular, the single-layer and multilayer graphene on the surface of the field emitter, and to diagnose the surface after carburization. Besides, control the uniformity of the resulting coating is possible. The obtained data are useful for developing technology of the effective field electronic emitters.
Keywords: field desorption, carbon, nanostructures, rhenium, iridium, field emitters.

Blinov A.V., Gvozdenko A.A., Blinova A.A., Kobina A.V., Golik A.B., Maglakelidze D.G., Vishnitskaya O.K.
Determination of optimal parameters for synthesis of silver nanoparticles stabilized with polyethylene glycol – page 32
Abstract: Within the framework of this work, the results are presented of a study of the effect of the concentrations of the stabilizer and precursor on the synthesis of silver nanoparticles. Silver nitrate was used as a precursor, and polyethylene glycol with a molecular weight from 200 to 600 Da was used as a stabilizer. The synthesis was carried out by the method of chemical reduction in an aqueous medium. The obtained samples were investigated by photon correlation spectroscopy and spectrophotometry. The presence of a characteristic absorption band at 400 nm in the absorption spectra of all samples of nanosized silver stabilized with polyethylene glycol was established, which is due to the appearance of surface plasmon resonance in metallic silver nanoparticles. It was also found that at the highest and lowest concentration of the stabilizer, equal, respectively, 0,005 and 0,1 mass. %, the formation of large silver particles with an average hydrodynamic radius from 132 to 1900 nm is observed in the reaction system. As a result, the optimal parameters for the synthesis of aggregatively stable silver nanoparticles were determined: the concentration of silver nitrate С_м(AgNO₃)=0,05  M and the concentration of polyethylene glycol equal to 0,01— 0,05 %. Computerquantum-chemical modeling is carried out. It is found that the interaction of the silver atom with the terminal hydroxogroup in the polyethylene glycol molecule in the elementary act of interaction during the stabilization of silver nanoparticles by this polymer is energetically advantageous. This type of interaction is characterized by an absolute chemical hardness equal to η=0,146, and an internal energy of Е=—2048,34  kcal / mol.
Keywords: silver nanoparticles, polyethylene glycol, stabilizer, precursor, spectrophotometry, plasmon resonance, photon correlation spectroscopy, computer quantum chemical modeling.

Bolotov A.N., Novikova O.O.
Viscometry of nanodisperse magnetic liquids and lubricating oils. 1. Instrumentation for rheological studies of magnetic nanodisperse liquid media – page 44
Abstract: Analysis of the literature sources shows that the existing viscometers are not always and not completely able to provide comprehensive studies of magnetic nanofluids for scientific and practical purposes. Design has been developed of a magnetic rotary viscometer which makes it possible to carry out investigations in a wide range of the magnetic field induction. The magnetic field in the device is directed orthogonally to the shear stress and can vary from zero to 1,7·10⁵  A/m. The device has two measuring gaps filled with liquid, that increases the accuracy of the results of studies of low-viscosity liquids. The viscometer allows you to measure the standard characteristics of magnetic nanofluids (viscosity coefficient, plastic viscosity, ultimate shear stress, etc.), as well as to study the structural features of liquids under shear stresses. The shear rate in the liquid can be stably maintained in a wide range of  (1÷5) ·10³ s^-1. The viscosity of the studied liquids can vary from 10^-3 Pa·s to ≈ 10² Pa·s. For studies on a viscometer, a small amount of magnetic nanofluid with a volume of about 3,5 cm³ is required. Using experimental data, the mathematical description of the process of laminar fluid flow in the annular gap of the viscometer made it possible to optimize its geometric dimensions and obtain formulas for calculating the viscosity coefficient, shear stress and shear rate.
Keywords: magnetic nanofluid, rheology, coaxial viscometer, shear stress, shear rate, coefficient of viscosity, magnetic field, external and internal friction.

Bolotov A.N., Novikova O.O., Meshkov V.V.
Viscometry of nanodisperse magnetic liquids and lubricating oils. 2. Metrological analysis of a device for rheological studies of magnetic nanodisperse liquid media – page 56
Abstract: An analysis is carried out of the main sources of methodological errors of the magnetic rotary viscometer. The analysis allowed to improve design and to eliminate critical modes of the research. Theoretical evaluations of the systematic error of the device showed that the value of the relative measurement error can be brought to a value of less than 1%. The greatest contribution to the systematic error of the device is made by the instability of the temperature regime of the nanofluid under study and by the inaccuracy of determining the height of the liquid layer in contact with the measuring cylinder. The measurement of the viscosity of the reference liquids on the magnetic viscometer showed that experimental values are slightly, by about 0.9% overestimated. Calibration of the device on various reference liquids allowed reducing the total measurement error down to tenths of a percent. The magnetic rotary viscometer can be used in non-standard scientific studies of the structure and rheological characteristics of nanofluids, for operational control of the processes of synthesis of magnetic liquids and certification of magnetic nanofluids intended for technical use.
Keywords: magnetic nanofluid, rheology, viscometer, shear stress, shear rate.

Bolshakova N.N., Vahterov E.V., Ivanova A.I., Ped`ko B.B., Semenova E.M.
Thermal-induced domain processes in triglycine sulfate crystals with chromium impurities – page 65
Abstract: The article presents the results of studies of thermally induced domain processes in chromium-containing crystals of triglycine sulfate (TGS). It is shown that a change in the temperature of TGS :Cr³⁺ crystals in the absence of external electric fields is accompanied by a rearrangement of the domain structure, that occurs most intensively in the region of the phase transition. A depolarizing field of ~1,4·10⁵ V·m^-1, which is generated by a gradient change in the temperature of the sample, causes the process of switching its domain structure. In unannealed crystals at impurity concentrations exceeding  5·10^-3  wt.%, switching processes are hindered, and the intensity of thermally induced domain processes is significantly lower than that for samples with a lower impurity content. The intensity of the switching processes of TGS :Cr³⁺  crystals is significantly influenced by the rate of their heating. The dependences of the integral number of polarization-reversal jumps on the heating rate of the samples  N=f (V) are extreme. The extrema of the N=f (V)  curves lie in the rate intervals (0,2—0,8)  K·sec^-1. The domain structure of TGS :Cr³⁺ crystals consists of a matrix of the main domain, lenticular and lamellar domains. Evolution of the domain structure is observed under the influence of an electron beam, accompanied by the growth of domains, their coalescence, and sample switching. High-temperature annealing of crystals leads to their polydomenization.
Keywords: triglycine sulfate, domain structure, ligand, switching processes, annealing.

Greshnyakov V.A., Belenkov E.A.
Formation of a novel diamond-like bilayer based on 5-7 graphene – page 76
Abstract: First-principle calculations of the structure and properties of orthorhombic L_5-7  graphene and a novel diamond-like bilayer formed on its basis are performed. The calculations using the density functional theory method showed that L_5-7 graphene of Stone-Wales defects should exist stably under normal conditions, and its structure should be corrugated in a wave-like manner. Under strong uniaxial compression of bilayer L_5-7  graphene, the formation of the novel diamond-like DL_5-7 bilayer can occur. The pressure of the «L_5-7 → DL_5-7» phase transition is 10,1 GPa, when the interlayer distance in bilayer graphene decreases to 1,61 Å. This bilayer has an orthorhombic crystal lattice (pbam) with the parameters a=10,145 Å and b=5,270 Å. The unit cell of the DL_5-7 pbam bilayer contains 32 carbon atoms. The bond lengths vary in the range from 1,5590 to 1,6226 Å, while the angles between these bonds range from 89,62 to 140,8 °. The structure of the diamond-like bilayer should be stable up to 270 K. The calculated values of the surface density and the difference total energy of this bilayer relative to the diamond total energy are 1,19·10⁵ g/cm² and 1,31 eV/atom, respectively. The DL_5-7 pbam bilayer should be a semiconductor with a straight bandgap of 1,63 eV.
Keywords: graphene, topological defects, diamond-like layer, ab initio calculations, crystal structure.

Guseva O.S., Malyshkina O.V., Ivanova A.I., Boitsova K.N.
Barium and calcium niobate ceramics: specific features of their structure – page 85
Abstract: We obtained and studied the samples of ceramics based on barium niobate and calcium niobate Ca_xBa_1-xNb₂O₆ with different percentages of barium and calcium ( x=1 ; 0,9 ; 0,8 ; 0,7 ; 0,6 ; 0,5 ; 0,4; 0,3 ; 0,2; 0,1 and 0). The effect of the sintering temperature on the structure and dielectric properties of ceramics has been investigated. One batch of the samples was sintered at a temperature of 1100°C, the second at 1250°C. We have shown that the sintering temperature of 1100 °C is not enough to obtain good ferroelectric properties, and the process of grain recrystallization is not completed. According to studies of the elemental composition, in samples sintered at a temperature of 1250 °C with the Ca content greater than 0,5, Ba atoms are not present in all grains, which also affects the course of the temperature dependences of the dielectric constant A sample with x=0,3 is distinguished by its dielectric properties.
Keywords: piezoelectric ceramics, barium-calcium niobate, lead-free materials, grain structure, permittivity.

Devitsky O.V., Kravtsov A.A., Sysoev I.A.
Study of the composition of GaAs_1-yBi_y films obtained by pulsed laser deposition – page 96
Abstract: Uniaxial cold pressing was used to fabricate the GaAs_1-yBi_y  targets with the Bi content of 1 and 22 %. From the obtained targets, pulsed laser deposition of GaAs_1-yBi_y thin films on the GaAs and Si substrates was carried out for the first time. We studied the composition, Raman and PL spectra of thin GaAs_1-yBi_y films obtained from targets with 1 and 22 % of Bi . According to the photoluminescence spectra of thin GaAs_1-yBi_y  films on GaAs substrates, it was determined that the maximum content of Bi in the films did not exceed 2,7 %. The results obtained well correlate with the results of the energy dispersive analysis, the composition of films obtained from targets with the Bi content of 1 and 22 % – GaAs_0,975Bi_0,025 and  GaAs_0,973Bi_0,027 . It was found that the  LO (GaBi) phonon mode of associated with disordering during mixing of GaAs and GaBi phases to be at a frequency of 181 cm^-1. For the thin film obtained on the Si substrate, the mode  LO (GaAs) was observed that was less pronounced and shifted by 3 cm^-1 to the left, while the mode  TO (GaAs) , forbidden by the selection rules, had a higher intensity and its shift was of about 1 cm^-1 relative to the frequency of the mode  TO (GaAs) of the thin film obtained on the GaAs substrate.
Keywords: thin films, pulsed laser deposition, GaAs1-yBiy, Raman light scattering, photoluminescence.

Devitskiy O.V.
Roughness and structure of InGaAsN thin films on Si – page 106
Abstract: By the method of pulsed laser deposition in atmosphere of an argon-nitrogen gas mixture, for the first time thin InGaAsN films on GaAs and Si substrates were obtained from the In_0,02Ga_0,98As target. The In_0,02Ga_0,98As target was formed by uniaxial pressing from GaAs and InAs powders. The surface morphology and structure of these thin films are studied by atomic force microscopy and X-ray diffraction. It is shown that In_0,02Ga_0,98As_1-yN_y  films on Si have an average crystal size of 0,93 nm, and In_0,02Ga_0,98As_1-yN_y films on GaAs of 0,99 nm. It is determined that a decrease in the pressure of an argon-nitrogen mixture during pulsed laser deposition of thin In_0,02Ga_0,98As_1-yN_y films on GaAs and Si substrates leads to a decrease in the value of the root-mean-square roughness of the surface. The smallest root-mean-square roughness equal to 0,25 nm had a thin In_0,02Ga_0,98As_1-yN_y film on a GaAs substrate obtained in vacuum, the largest root-mean-square roughness of 19,37 nm had a thin In_0,02Ga_0,98As_1-yN_y film on a Si substrate obtained at the argon-nitrogen mixture pressure of 10 Pa -.
Keywords: InGaAsN , pulsed laser deposition, Raman spectra, thin films.

Dyshekova A.Kh., Karmokov A.M., Khasanov A.I., Kalmykov R.M., Shomakhov Z.V.
Morphology and composition of the interface boundary of sodium chloride single crystals with lead – page 115
Abstract: The interface between liquid lead and sodium chloride after cooling and breaking the contact was investigated by the electron microscopy and X-ray spectral analysis. Accumulation of surface-active impurities, contained both in the bulk of lead and in sodium chloride was found on the fracture surface of the samples. As shown by the results of the X-ray diffraction analysis, the content of impurities on the surface of the sodium chloride substrate exceeds the bulk content by several orders of magnitude. A significant accumulation of silicon and indium impurities is also observed on the lead surface. Anisotropy of spreading of liquid lead over the surface of sodium chloride monocrystals is observed in the studied samples. The separation line of a solidified lead droplet on the surface of sodium chloride with orientation (110) deviates noticeably from a circle. In addition, on the electron microscopic image of the lead interface after detachment from the substrate of sodium chloride of orientation (110), there are areas in the form of a «cigar», in which the accumulation of impurities was detected. The orientation of these regions coincides with the crystallographic direction of the substrate.
Keywords: lead, sodium chloride, electron microscopy, interface, X-ray spectral analysis.

Efremov V.V., Palatnikov M.N., Shcherbina O.B.
Metastable state with high electric conductivity in Li_0,12Na_0,88Tа_0,25Nb_0,75O₃ synthesized at high pressure – page 123
Abstract: The results are presented of a study of a ferroelectric solid solution Li_0,12Na_0,88Ta_0,25Nb_0,75O₃ with a perovskite structure based on sodium niobate and synthesized under high pressure and temperature. In the temperature range of 290 — 800 K, the values of the specific conductivity at direct current, the activation energy of charge carriers, and the real part of the dielectric constant were determined by the method of impedance spectroscopy. Evolution of temperature anomalies of specific conductivity and dielectric constant during thermal cycling is shown. The observed effects are associated with structural phase transitions, and the Curie temperature is determined. The Li_0,12Na_0,88Ta_0,25Nb_0,75O₃ undergoes a second-order phase transition. It was found that a metastable phase is formed in Li_0,12Na_0,88Ta_0,25Nb_0,75O₃, which has a high electrical conductivity at the room temperature. When heated above the Curie temperature, this phase is destroyed. Possible mechanisms of the discovered phenomena are discussed.
Keywords: impedance spectroscopy, solid solutions based on sodium niobate, high pressure, metastable phase, phase transitions.

Zigert A.D., Dunaeva G.G., Sdobnyakov N.Yu.
Fractal analysis of the maze-like domain structure of ferrite-garnet films in the process of magnetization – page 134
Abstract: In this work, using a set of experimental techniques and specialized software, magnetic bismuth-containing ferrite-garnet films grown on gadolinium-gallium garnet substrates are investigated. The limiting magnetic hysteresis loops are obtained by the method of optical magnetometry for defective and defect-free areas of bismuth-containing ferrite-garnet films. It was found that, far from defects, the loop exhibits a non-coercive behavior within the error limits. For the case of magnetization reversal, a coercive state with H_cI ~ 1Oe appears near the defect. For different sections of the limiting magnetic hysteresis loop, the fractal dimension is determined. The obtained values are in the range of D_L=1,35÷1,46 for an arbitrary section of the film and D_L=1,37÷1,54 for a section with defects. Typical morphological characteristics of the surface of a bismuth-containing ferrite-garnet film have been determined. The results obtained make it possible to predict the relationship between the value of magnetization and the value of fractal dimension for epitaxial bismuth-containing magnetic films of iron garnet.
Keywords: magnetic films, ferrite garnets, bulk defects, domain structure, coercivity, fractal dimension, nanorelief.

Ivanov V.I., Pyachin S.A.
Separation of particles in polydisperse nanosuspension in the laser radiation field – page 146
Abstract: On the basis of a stationary solution of a diffusion equation separation of nanoparticles in a transparent polydisperse aqueous suspension with different types of size distributions was studied under the action of the light pressure arising in the laser radiation field with the intensity of0,5—500 W/cm². It  was found that particles with a radius of more than 100 nm will mainly be precipitated at the bottom of the cell, and the concentration of smaller nanoparticles in the entire volume of the suspension will remain unchanged. In the case of a symmetrical initial distribution of nanoparticles size, the effect of a light beam with high intensity on the suspension leads to a violation of the symmetry of the distribution function curve, as well as a shift of the maximum to the region of smaller particle sizes on the irradiated surface. If the initial size distribution is asymmetric, the initial single-mode particle size distribution is transformed into a two-mode one. This technique can be used to isolate nanoparticles of certain sizes depending on the power density of the radiation.
Keywords: laser radiation, polydisperse medium, nanoparticles, deposition, separation.

Ivanov D.V., Antonov A.S., Semenova E.M., Ivanova A.I., Anofriev V.A., Sdobnyakov N.Yu.
Different schemes for obtaining fractal relief of nanosized platinum films – page 156
Abstract: The morphology of the relief of nanosized platinum films on the mica surface is investigated using the scanning probe (in the atomic force mode) and tunneling microscopy. Platinum films were investigated immediately after their preparation in a magnetron sputtering facility, as well as after annealing in a muffle furnace in an air atmosphere. Annealing made it possible to establish the possible ranges of variation of the fractal dimension and the altitude parameters corresponding to degradation of the nanorelief. The values of the fractal dimension were obtained for films of different thicknesses using two alternative methods of investigation at different initial scales of samples: based on the data of an atomic force microscope – c D=2,17÷2,38 and a scanning tunneling microscope – c D=2,28÷2,50 depending on the sequence of deposition of layers and annealing of films. For comparison, experimental data of other authors are presented. The choice of the sequence of operations for magnetron sputtering and annealing, and external conditions makes it possible to formulate recommendations for development of the technology for «growing» structures with a given surface morphology.
Keywords: scanning probe microscopy, atomic force microscope mode, scanning tunneling microscopy, magnetron sputtering, annealing, nanorelief, roughness parameters, fractal dimension, platinum films.

Ivanova A.I., Zigert A.D., Tretyakov S.A., Semenova E.M., Dilmieva E.T., Karpenkov A.Yu., Barabanova E.V., Sdobnyakov N.Yu.
Micromorphology of the surface of rapidly quenched Heusler-alloys – page 166
Abstract: The paper describes the results of the scanning electronic and atomic force microscopy research of the surface structure of the  Ni₅₇Mn₂₁Al₂₂,  Ni₅₇Mn₂₁Al₁₉Si₃,  Ni₄₀Co₁₀Mn₃₄Al₁₆  rapidly quenched ribbons. The influence of the chemical composition on the size, boundary geometry and structure of the grains is considered. It is shown that all the test samples have a nano-sized martensitic relief, and its parameters are determined. It has been established that the cross section of the ribbon is represented by crystalline grains of different shapes which are due to differences in the cooling rates along the edges and in the center of the samples. Elemental mapping of the cross-sectional surface of the ribbons was carried out using an X-ray energy dispersive spectrometer, and a uniform distribution of chemical elements in the samples was established. It is shown that the cobalt doping of  Ni₅₇Mn₂₁Al₂₂  ribbon causes changes in the micromorphology of the surface and has a significant effect on the magnetic properties of rapidly quenched ribbons: field dependences of themagnetization and domain structure.
Keywords: Heusler alloys, structural transformation, rapidly quenched ribbons, surface microstructure, martensitic relief.

Ivanova A.I., Marinicheva K.A., Tret’yakov S.A., Ivanov A.M., Molchanov S.V., Kaplunov I.A.
Temperature dependence of optical transmission of germanium single crystals – page 177
Abstract: In this work, we investigated optical transmission in the wavelength range of 2—14 µm of low-resistance germanium crystals (1—3 Ω·cm) doped with donor and acceptor impurities in the temperature range from 86K to 523 K. The values of the attenuation coefficients for investigated crystals are obtained. Minimum attenuation coefficients α of 0,0015—0,0231 cm-1 in the temperature range from 86K to 323K are characteristic for germanium single crystals doped with antimony in the range 2,1—11 μm. Studies have shown that the low values of α and the transmittance τ at a wavelength of 3,39 μm for Ge:Bi and Ge:Sb crystals make it possible to use these low-resistance germanium crystals for gas helium-neon lasers at temperatures from 86K to 323K. The temperature changes in the geometry of the crystal surface are investigated at the nanoscale level. It is shown that heating crystalline germanium leads to an increase in the diffuse reflection of radiation from the surface. The possibility of using the low-resistance germanium crystals doped with antimony as elements of infrared optics in the temperature range 86—373 K has been demonstrated.
Keywords: germanium single crystals, temperature stability, optical transmission, attenuation coefficient, surface nanorelief, diffuse reflection.

Kalmykov R.M., Karmokov A.M., Shomakhov Z.V., Dyshekova A.Kh.
Nanosized structures in PbTe matrix with CdSe impurities – page 187
Abstract: In this work, electron microscopic studies of semiconductor compounds based on PbTe with impurities of dispersed CdSe phases have been carried out. As shown by the research results, in the initial undoped PbTe compound, the content of lead atoms is about 63,8 wt.%, and the tellurium content was 36,2 wt.%, i.e. corresponded to the stoichiometric composition. According to the electron microscope images, these components are evenly distributed over the area. The results of the study also showed that the formed new phases had grain sizes from 90 nm to 2 μm. The obtained values of the lattice parameter for the lead telluride compound and crystal system are in good agreement with the literature data. The structure of the resulting phases has the same symmetry as the initial undoped PbTe compound, a face-centered cubic lattice with the  Fm3m symmetry class. In the molecules of the newly formed phases, in which the abundances of the elements Cd and Se prevailed, a change in the crystal lattice syngony was found.
Keywords: lead telluride, cadmium selenide, nanoscale structures, lattice parameter, phase changes.

Kartashynska E.S.
On estimation of the area per a surfactant molecule in a 2D monolayer during the liquid-expanded-liquid-condensed phase transition at the air/water interface – page 196
Abstract: A method is proposed to estimate the area per molecule of a surfactant monolayer A_c at the transition onset of the liquid-expanded to a liquid-condensed phase based on two theoretical models. A thermodynamic model with account for nonideality of the mixing entropy makes it possible to estimate the Gibbs energy of surfactant clusterization using the Π-A isotherms obtained at different temperatures. On the other hand, the quantum-chemical approach also makes it possible to calculate this thermodynamic parameter and assess the structural features of the obtained monolayers. The values of the Gibbs clusterization energies of small surfactant associates and the geometric parameters of the monolayer unit cells were previously calculated using the quantum-chemical semiempirical method PM3 for eight classes of amphiphilic compounds: saturated and ethoxylated alcohols, saturated and cis-monoenic carboxylic acids, α -hydroxylic and α -amino acids, N -acyl-substituted alanines and dialkyl-substituted melamine. These parameters are used in the thermodynamic model with account for nonideality of the mixing entropy to calculate A_c . The estimated values A_c adequately reflect the experimental temperature dependence for the considered phase transition: with an increase in temperature the area per surfactant molecule of a fixed chain length decreases, and vice versa, with an increase in the surfactant chain length at a fixed temperature, the value A_c increases. This makes it possible to use the proposed approach for prognostic purposes.
Keywords: amphiphilic monolayer, clusterization Gibbs’ energy, unit cell, phase transition, thermodynamic model.

Kovalenko M.N., Alekseenko N.A., Markova L.V., Rutkovskaiy L.S., Patapovich M.P., Zajogin A.P.
Studies of processes of the precursor formation for production of CuAl₂O₄ nanoceramics at the effect of double laser pulses on AD1 and M2 alloys in the air atmosphere – page 209
Abstract: A study of formation of mixed Al nanopowders, copper and aluminum oxides, and precursors for production of CuAlO₂ and CuAl₂O₄ nanoceramics under the influence of double laser pulses with energy of 53 mJ and the interpulse interval of 10 microseconds on a target consisting of plates of aluminum grade AD1 and copper grade M2, 0,4 mm thick, glued together and placed in a closed rectangular glass cuvette. It is found that the successive exposure of a series of double laser beams to an aluminum target and then to a copper target leads to a multiple increase in the yield of AlO suboxides, aluminum and copper ions and atoms in the laser torch, compared with the exposure to single laser pulses. To better understand the hidden mechanisms of this dependence, we study the processes occurring both on the surface and in the near-surface laser plasma inside the resulting microchannel when the target is broken by a series of single and double laser pulses. The possibility of obtaining precursors for the production of nanoceramics such as CuAlO₂, CuAl₂O₄ is shown.
Keywords: oxidized nanopowders Al , Al2O3, AlO suboxides, copper oxides, CuAl2O4, CuAlO2, pulsed laser sputtering, laser plasma, laser spark spectrometry.

Kravtsov A.A., Chikulina I.S., Vakalov D.S., Chapura O.M., Krandievsky S.O., Devitskiy O.V., Lapin V.A.
Luminescence of YAG: Ce doped with silver nanoparticles – page 220
Abstract: This work was the first to study the effect of silver nanoparticles on the luminescence of cerium doped yttrium-aluminum garnet. A sol with the size of silver nanoparticles of ≈100 nm was synthesized using the method of chemical reduction. Phosphor ceramic powder of the yttrium- aluminum garnet doped with cerium was obtained by the two-stage precipitation method. The silver nanoparticles sol was introduced into the precursor powder before calcination in concentrations from 0,125 to 0,1 ml. It was shown that the photoluminescence intensity increased in comparison with the reference when we used this method of introducing silver nanoparticles. The optimal concentration within the study was 0,25 ml. At this concentration, the increase in the photoluminescence intensity at a wavelength of 540 nm was about 10 %. Studies have shown that silver nanoparticles can be successfully used to increase the brightness of the phosphor of the yttrium-aluminum garnet doped with cerium without distortion and deterioration of spectral characteristics.
Keywords: silver nanoparticles, ceramic powder, luminescence, yttrium-aluminum garnet doped with cerium, optical properties.

Krylov A.A., Alekseev V.G., Feofanova M.A., Ivanova A.I., Baranova N.V.
Change in the surface structure of semiconductor polymer films during reverse oxidation-reduction – page 228
Abstract: The surface morphology of films of semiconducting polymers: polyaniline, poly-o-toluidine, poly-naphthylamine was studied by scanning electron microscopy. The films were obtained by electrochemical synthesis from solutions of their monomers acidified with mineral acids by the method of cyclic voltammetry. The films are formed on platinum substrates made according to the principle of bimetallic plates. The processes of reversible oxidation and reduction of the obtained films were carried out using an electric current in aqueous solutions of hydrochloric acid, which led to the doping of polymers with chloride anions. It was shown that the surface of films of polyaniline and poly-o-toluidine has a similar structure, consisting of numerous spherical grains ranging in size from 1 to 5 μm. The surface of poly-α-naphthylamine films is significantly different and consists of dendrons and large pores. In this case, in all cases, the observed supramolecular formations for films in the oxidized state are somewhat larger than for films in the reduced state, which is due to a change in the conformation of macromolecules.
Keywords: .

Kuznetsov Yu.A., Lapushkin M.N.
Electron-stimulated desorption of lithium atoms adsorbed on the surface of gold-lithium intermetallic – page 235
Abstract: A thin film of the intermetallic compound  Li_xAu_y  was obtained at room temperature by deposition Li atoms onto a layer of adsorbed gold on the tungsten surface. The processes of electron-stimulated desorption of Li atoms from the surface are investigated. It is shown that electron-stimulated desorption of Li atoms can be observed only in the case when at least one monolayer of Li and Au atoms is deposited. The dependence of the electron-stimulated desorption yield of Li atoms on the amount of deposited has a maximum when two monolayers of atoms Li are deposited on Au . The results obtained indicate the Li_xAu_y formation of various stoichiometry: from with a deficit of lithium atoms to the deposition of two monolayers of atoms. In the kinetic energy distribution of desorbed Li atoms, two peaks were found: high-energy and low-energy. The first of them is associated with the desorption of Li atoms from  Li_xAu_y , and the second with the desorption of Li atoms from the upper monolayer of Li atoms.
Keywords: electron-stimulated desorption, adsorption, alkali metals, gold, intermetallic compounds.

Kuznetsova Yu.V.
Improving the efficiency of the contact force method of the atomic force spectroscopy – page 243
Abstract: We propose a technique that optimizing the method of contact force spectroscopy. With the help of a macro language integrated into the NOVA software of the Solver P47 scanning probe microscope, an algorithm was developed that allows analyzing force curves without leaving its main interface. The approbation of the method was done on samples of synthesized polymer, since one of the most important mechanical properties determining their range of applications is elasticity. In this paper, local values of the Young’s modulus on the polymer surface are obtained by the method of contact force spectroscopy using the YUNG script developed using a macro language integrated into the control program of a scanning probe microscope. It is shown that the use of the YUNG script makes it possible to optimize the method of contact force spectroscopy by searching for the exponent γ, choosing a model for calculating the interaction force for further determination of the local Young modulus.
Keywords: atomic force microscopy, the method of contact atomic force spectroscopy, Young’s modulus, elastic modulus, Hertz model.

Kuleshov D.S., Blinov A.V., Blinova A.A., Yasnaya M.A., Maglakelidze D.G., Vishnitskaya O.K.
Comparison of the efficiency of different detectors of the scanning electronic microscope « MIRA-LMH» for studying microstructure of nanomaterials – page 250
Abstract: At the first stage, the objects of study were synthesized – silicon dioxide by the Stober method, where tetraethoxysilane was used as a precursor, and a nanocomposite ZnO–Au by the sol-gel method using the aqueous zinc acetate dihydrate as a precursor. At the second stage, the microstructure and morphology of the obtained samples were investigated by scanning electron microscopy on a «MIRA-LMH» scanning electron microscope (Tescan company) using both a classical secondary electron detector and additional detectors – intralens secondary electron detector and back-scattered electrons detector. As a result of the research, it was found that when using the secondary electron detector, practically no noise images with topographic contrast are obtained. When using the intralens secondary electron detector, images of only material contrast are created, without the influence of the surface relief. Also, the use of this detector made it possible to obtain high-quality images with a high resolution at a distance of 5 mm from the sample. When using a back-scattered electrons detector with a working distance to the sample of 8 mm and increasing the resolution of the microscope, the resulting images have low border contrast, but represent compositional information with high sensitivity. Thus, it was found that the intralens secondary electron detector with a working distance of 5 mm to the sample is optimal for obtaining clear images of the microstructure of the surface of nanomaterials at multiple magnifications.
Keywords: silicon dioxide, nanocomposite ZnO—Au , scanning electron microscopy, detectors, microstructure.

Lapin V.A., Kravtsov A.A., Kuleshov D.S., Malyavin F.F.
Investigation of possibility of the misfit dislocation density reduction in Ge / Si films with a buffer layer – page 263
Abstract: The possibility of improving the quality of Ge/ Si heteroepitaxial structures with a buffer layer is investigated. It is shown that when using a preparatory layer consisting of nanostructures overgrown with a low-temperature buffer layer, it is possible to manifest the so-called effect of annihilation of the misfit dislocations in the bulk of the buffer layer Buf , which significantly improves the quality of the resulting structures. The dependence of the morphology of the surface of the pure Ge layer on the buffer on the growth time of nanostructures in the Si /Buf interface is presented. The optimal technological parameters of the growth of nanostructures for obtaining a Ge layer with a minimum roughness value are revealed. The best results were achieved when the deposition time of nanostructures was 2 min. At the same time, the minimum surface roughness value of 78 nm was achieved. It is shown that with a further increase in the size of the nanostructures, the process of annihilation of defects slows down, and the growth of the low-temperature buffer layer is replaced by a three-dimensional island growth, which increases the differences in the relief of the surface of the grown layer.
Keywords: heteroepitaxy, molecular beam epitaxy, misfit dislocations, buffer layer, defect annihilation.

Malashenko V.V., Malashenko T.I.
Specific features of inelastic processes in materials with nanoscale defects – page 272
Abstract: The high strain rate deformation of alloys containing Guinier-Preston zones under high- energy external influences has been theoretically analyzed. The analysis was carried out within the framework of the theory of dynamic interaction of structural defects. The investigated dissipation mechanism consists in the irreversible transfer of energy of an external impact into the energy of dislocation vibrations. An analytical expression for the dynamic yield stress taking into account all structural defects of the alloy has been obtained. It is shown that, under high-energy external influences, nanoscale defects affect the nature of the dependence of mechanical properties on the concentration of atoms of the second component. The dependence of the dynamic yield stress on the atomic concentration of the second component becomes nonmonotonic and has a minimum. Numerical estimates of the concentration corresponding to the minimum yield stress has been made. At this concentration value, a transition occurs from the dominance of the dislocation drag by the Guinier-Preston zones to the dominance of the drag by the atoms of the second component.
Keywords: high strain rate deformation, dislocations, Guinier-Preston zones, point defects, nanomaterials.

Malyshkina O.V., Patsuev K.V., Ivanova A.I., Ali M.
Comparative analysis of the properties of sodium niobate and sodium – lithium niobate ceramics – page 278
Abstract: The authors studied the effect of the temperature of sodium niobate synthesis on the state ofpolarization in c eramic samples of pure sodium niobate and modified with lithium. A comparative study of the structure and pyroelectric properties of the obtained samples has been carried out. It is shown that the introduction of lithium as a modifier leads to a significant change in the structure in the depth of ceramic samples based on sodium niobate. If in the depth of the pure sodium niobate samples, as well as on the surface, there are individual grains, then the central part of the sodium niobate- lithium niobate ceramics is a continuous mass in which individual grains are not observed. In all samples, except for pure sodium niobate, which was synthesized by double synthesis (the first at 650 °C, the second at 700 °C), the existence of a polarization gradient along the thickness of the samples was established. The gradient is directed from the side corresponding to the positive end of the polarization vector to the side corresponding to the negative end of the polarization vector.
Keywords: piezoelectric ceramics, lead-free materials, pyroelectric effect, spontaneous polarization, grain structure.

Mamaev D.V., Merkuryev S.A., Malyshkina O.V.
Pore percentage estimation of piezoelectric ceramics using CCANN and image made with SEM – page 286
Abstract: The authors synthesized samples of piezoelectric potassium sodium niobate ceramics of 10,25 and 40 pore percentage by volume. Capsule convolutional artificial neural network has been developed for estimation of the pore percentage in images. Using the scanning electron microscopy, f learning massive of examples was formed (photographs of surface and edges of so-synthesized samples). Development and approbation of the capsule convolutional artificial neural network was completed in a few stages. During the first stage, the network was trained using a backpropagation method. Secondly, it was tested by a testing set. At the final stage we made a comparison of the acquired results with the results of the density comparing method. The article shows that this method can be used the pore percentage estimation in sodium niobate ceramics because the acquired results are comparable with the results of other methods. It was found that the samples where the pores were not made also have some pore percentage (about 5%).
Keywords: piezoelectric ceramics, capsule convolutional artificial neural network, artificial neural networks, pore percentage.

Maraeva E.V., Moshnikov V.A.
Nitrogen thermal desorption of as a control method for determination of the nanoparticle size in compositions based on zinc oxide and hydroxyapatite – page 294
Abstract: In this paper we consider the possibility of using the nitrogen thermal desorption method for determining the size of nanoparticles in compositions based on hydroxyapatite and zinc oxide. The compositions in the form of tablets were obtained using a manual water press. The initial powders of hydroxyapatite were obtained by chemical deposition using a microwave radiation. Using the BET sorption method, the specific surface area of the powders is analyzed before and after pressing, and the effect of the composition formulation on the specific surface area is investigated. The calculation of the average sizes of nanoparticles in composites is given on the basis of the results of sorption measurements within the framework of the models of spherical and rod-like nanoparticles. The field of application of the materials under consideration is medicine, including the use of nanocomposites in targeted drug delivery and in bone engineering as bioactive coatings applied to the surface of a metal bioimplant.
Keywords: hydroxyapatite, zinc oxide, adsorption, specific surface area.

Matveev A.V., Mashukov M.Y., Nartova A.V., Sankova N.N., Okunev A.G.
Automatic analysis of microscopy images using the DLgram01 cloud service – page 300
Abstract: The study of materials by microscopy often includes counting the number of observed objects and determining their statistical parameters, for which it is necessary to measure hundreds of objects. The created DLgram01 cloud service allows specialists in the field of materials science who do not have programming skills to perform automated image processing – to determine the number and parameters (area, size) of the objects under study. The service is developed using the latest achievements in the field of deep machine learning. To train a neural network, the user needs to label only several objects. The neural network is trained automatically in a few minutes. Important features of the DLgram01 service are the ability to adjust the results of neural network prediction, as well as obtaining detailed information about all recognized objects. Using the service allows to significantly decrease the time for quantitative image analysis, reduce the influence of the subjective factor, increase the accuracy of the analysis and its ergo-intensity.
Keywords: microscopy, recognition, nanoparticles, deep neural networks, artificial intelligence.

Muratova E.N.
Thermal studies of porous aluminum oxide membranes – page 312
Abstract: Study of optical properties of nanoscale membranes of porous anodic alumina can significantly expand the scope of this material. The paper presents the results of thermal imaging studies of porous anodic alumina membranes with various structural parameters. Temperature distribution profiles for membranes obtained in various electrolytes based on sulfuric, oxalic and orthophosphoric acids have been constructed. It was found that the shielding of IR radiation is more pronounced (approximately 30 %) in membranes with a smaller pore diameter d^s _pore≈20 nm compared to membranes with a larger pore diameter d^l _pore≈200 nm. This is due to the scattering of thermal radiation on structural inhomogeneities, which are much higher in porous anodic aluminamembranes obtained with sulfuric acid. Small-diameter pores, under-etched areas and defects act assources of inhomogeneity. Also, due to the increased activity of sulfuric acid in comparison with other acids used, more anions are incorporated into the structure of the sample.
Keywords: porous aluminum oxide, membranes, pore diameter, optical properties, thermal imager, IR radiation.

Musskaya O.N., Krut’ko V.K., Kulak A.I., Krutsko E.N.
Composites based on calcium phosphates and copper nanoparticles – page 320
Abstract: Copper nanoparticles were synthesized by the borohydride method using polymer stabilizers (polyethylene glycol, polyvinylpyrrolidone). It was found by optical spectroscopy that copper nanoparticles obtained at a molar ratio Cu / polymer of 1:(3–6) have the highest stability (up to 1.5 months). It was shown that in the absence of polymer or at its low content (molar ratio Cu / polymer 1 : 1), the resulting nanoparticles aggregate and a precipitate forms containing copper and its oxides (Cu₂O , CuO). By mechanical mixing of amorphized calcium phosphates (in powder and gel form) and copper nanoparticles (in the form of a colloidal solution), a powder composite containing Ca₁₉Cu₂H₂(PO₄)₁₄ and Cu₂PO₄OH phases was obtained. It was shown that during the co-precipitation of calcium phosphates and copper nanoparticles, copper ions are incorporated into the crystal lattice of calcium phosphates with the formation of mixed acidic and medium salts.
Keywords: amorphized calcium phosphates, hydroxyapatite, copper nanoparticles, polyvinylpyrrolidone, polyethylene glycol, composites.

Mustafaev G.A., Mustafaev A.G., Cherkesova N.V.
Charge distribution in the Al₂O₃-SiO₂ system exposed to ionizing radiation – page 329
Abstract: Metal-insulator-semiconductor (MIS) structures are key elements of modern electronic technology, including devices operating under conditions of exposure to penetrating radiation. One of the possible approaches to reducing radiation effects in MIS structures is the use of dielectrics, which reduce the generation and accumulation of excess space charge in the bulk of the dielectric. We investigated the system of dielectrics Al₂O₃–SiO₂. The study shows the suitability of using MIS structures based on a system of dielectrics for formation of devices with high radiation resistance. Applying a Al₂O₃ layer on top of the SiO₂ layer improves the performance of MIS structures by increasing the uniformity of parameters. The main effect of the influence of the Al₂O₃ layer on the parameters of the structures is to reduce the mechanical stresses at the interface SiO₂ -substrate. The trapping of electrons in Al₂O₃ , compensates for the charge of the trapped holes in SiO₂ , and reduces the parasitic current through Al₂O₃. 
Keywords: ionizing radiation, surface states, charge distribution, system of dielectrics, radiation resistance.

Permiakov N.V.
The use of liquid probes based on an eutectic solution for studying the conducting properties of thin films – page 338
Abstract: The work is devoted to development of a modular four-probe setup using a liquid contact based on an indium-gallium eutectic solution ( EGaIn), which can be used to create clamping liquid contacts that do not introduce mechanical deformation into the measured structures. It is proposed to use this setup for measuring the current-voltage characteristics of thin-film samples. A modular measurement scheme is assumed. Each probe is driven by four motors to position and expel a drop from the syringe to form the desired contact area size. Optical control is used to prepare the probes and measure the diameter of the formed contact areas. The parameters for the manufacture of liquid probes are selected, namely, the speed of extrusion and movement of the probe along the vertical axis to form a conical droplet. The installation is controlled in the LabView environment.
Keywords: indium-gallium eutectic, electric probe, adjustable contact area size, thin films, current- voltage characteristic.

Polukhin V.A., Belyakova R.M., Kurbanova E.D.
Influence of alloying Ti, Mo and W on the kinetic and strength characteristics of membrane alloys based on Nb and V – page 345
Abstract: An analysis was carried out of influence of , Ti Mo and W on the nature of the amorphous nano- and crystalline structures on the strength and kinetic characteristics – diffusion D and permeability Φ of hydrogen in membrane alloys based on binary Nb – Ni and V – Ni . Doping with Nb – V alloys by titanium, molybdenum and tungsten leads to the gradual replacement of niobium and vanadium, and promotes the formation of several minor phases while acting as barriers for hydrogen diffusion, but contributing hydride reduction processes. A close dependence of the hydrogen kinetics was revealed not only on thermodynamic parameters – temperature and pressure, but also on the presence of free volume in the formed amorphous, nanocrystalline and crystalline alloys. So, the processes of selectivity, the dynamics of hydrogen – its flux J determined by the product of diffusion D and permeability Φ, J = D × Φ depend on the basic composition and the choice of alloying elements (Ti, Mo and W), as well as the formed structures – amorphous, nanocrystalline and duplex, represented by multiphase crystalline microstructures. It was found that a carefully selected composition determines the productivity of the selective process and promotes the release of high-purity hydrogen with its subsequent applications for green energy.
Keywords: hydrogen, amorphous and nanocrystalline alloys, V, Ni, Ti, Zr, Nb, structuring, selectivity, solubility, permeability, diffusion, hydrides, accumulation, thermal stability, fragility, crystallization, modeling, icosahedral clusters, nanophases, duplex structure, Laves phases..

Sverdlik G.I., Ataeva A.Yu., Ataev A.R., Khadzaragova E.A., Vazieva L.T.
Analysis of methods for studying the size of nanoparticles – page 358
Abstract: In the presented work, various methods for determining the size of nanoparticles are considered. An effective method for finding possible options has been determined. Information on various methods and studies was selected and analyzed. Fundamentally different methods for finding the sizes of nanoparticles are considered. Non-contact (optical) methods are the most promising. The particle size ranges of the investigated particles are analyzed and presented using the next methods: optical microscopy, electron microscopy, scanning probe microscopy. The principles of operation and possible schemes of installations for studying the material under study are described. The sedimentation method, using centrifugation and the X-ray principle of detection, is described in more detail. Its advantages over other methods are noted. Examples are given of its use in an experimental setup that allows obtaining differential and integral characteristics in various bases, which make it possible to analyze the particle size distribution in the granulometric study of materials, including nanomaterials.
Keywords: nanoparticles, sedimentation method, sedimentometer, gravity sedimentation, centrifugation, differential and integral curves.

Semenova E.M., Lyakhova M.B., Sinkevich A.I., Ivanov D.V., Antonov A.S., Sdobnyakov N.Yu.
Fractal analysis of the nanostructure of a heterogeneous high coercity alloy – page 368
Abstract: The atomic force microscopy was used to obtain images of the nanostructure of components of a heterogeneous intermetallic SmCoCuFeZr compound in a highly coercive state. At the microlevel, two types of regions were distinguished in the alloys, differing in integral elemental composition and coercivity intervals. Based on the atomic force microscopy data, an analysis of the fractal characteristics of the surface is carried out on both of the above types of areas. It is shown that the fractal dimension of the nanostructure correlates with the local coercivity of the phase components. The phase component with a relatively low coercivity demonstrates the possibility of the existence of structures with fractal dimensions in the 2,396–2,475 range corresponding to a moderately developed fractal relief. In this case, the high-coercive component with a regular nanostructure is characterized by a higher fractal dimension of 2,452–2,508, and in some areas of the sample there were regions with a fractal dimension up to the value of 2,577.
Keywords: atomic force microscopу, nanorelief, nanostructure, surface morphology, coercivity, fractal dimension.

Sidorov N.V., Teplyakova N.A., Palatnikov M.N.
Hydrogen bonds in lithium niobate crystals of different composition – page 376
Abstract: An analysis of complex defects was carried out by IR-spectroscopy method in the area of OH– groups stretching vibrations. The defects are caused by hydrogen bonds present in the structure of nominally pure congruent lithium niobate crystals, crystals of stoichiometric composition with a different Li /Nb ratio, as well as in LiNbO₃:Zn(0,04–6,5 мол.% ZnO) crystals doped in a wide range of concentrations due to direct doping of the melt method. Dopants were determined to influence OH– groups concentration, type and localization of complex defects in the crystals structure. A change in the amount of hydrogen sites in the LiNbO₃ crystals structure was shown to evaluate the composition either stoichiometric or congruent. The character of OH– groups complexing with cation sublattice point defects was shown to change when doped crystals LiNbO₃:Zn(0,04–6,5 мол.% ZnO) trespass concentration thresholds. Dopant incorporation mechanism changes at this drastically, thus crystal properties also change quite sharply. Frequencies (as well as quasi-elastic constants of OH– bonds) change in congruent and doped crystals due to a difference in electronegativities and ionic radii of the main and dopant cations.
Keywords: single crystal, lithium niobate, defects, IR absorption spectra, doping, stretching vibrations of OH– group.

Sidorov N.V., Teplyakova N.A., Palatnikov M.N.
Influence of the method of doping on uniformity and optical properties of LiNbO₃:Mg crystals – page 383
Abstract: The paper considers results for strongly doped turned to a single domain state crystals LiNbO₃: Mg(5,03 mol % MgO and LiNbO₃:Mg ( 4,75 mol % MgO ). Magnesium concentration in these crystals is close to each other and to threshold ≈5 mol % MgO . Crystals were grown from a charge synthesized using precursor LiNbO₃:Mg (homogeneous doping method) and from a charge obtained at a direct addition of magnesium to the charge (direct doping method). Complex studies were carried out by Raman spectroscopy and laser conoscopy. Compositional homogeneity and some optical properties of studied crystals are considered. Homogeneous doping with precursor Nb₂O₅:Mg method allows us to obtain heavily doped LiNbO₃:Mg single crystals with low coercive field and more compositionally homogeneous than method of direct melt doping with magnesium. In this case, a more uniform distribution of the dopant in homogeneously doped crystals begins to form at the stage of Nb₂O₅:Mg precursor synthesis during the formation of chemically active complexes that predominantly determine the oxygen-octahedral structure of the Nb₂O₅:Mg precursor.
Keywords: lithium niobate crystal, homogeneous and direct doping, Raman scattering, laser conoscopy.

Skachkov V.M., Pasechnik L.A., Medyankina I.S., Sabirzyanov N.A.
Study of the properties of diffusion-hardening composite solders modified with a Ti – Mo powder mixture – page 392
Abstract: The article discusses the possibility of regulating the properties of diffusion-hardening solder based on low-melted gallium-tin, gallium-indium-tin, gallium-tin-zinc alloys and a solid component consisting of a copper-tin alloy powder by introducing a mixture of inert powders of metallic titanium and molybdenum after the heat treatment at various temperatures. The microhardness and thermal stability of composite diffusion-hardening solders are evaluated. It is shown that the heat treatment at higher temperatures contributes to the transition of the solder to an equilibrium state, while a sharp increase in hardness occurs. The phases formed as a result of diffusion hardening were determined by the method of X-ray phase analysis. It is shown that at different processing temperatures, different phases are formed – nanoscale intermetallic compounds. Due to small additives of fillers that are inert or weakly interacting with gallium, but are well wetted by it, the characteristics of the diffusion-hardening solder are significantly improved.
Keywords: composite diffusion-hardening solders, metal powder, properties, microhardness, differential thermal analysis.

Staritsyn M.V., Fedoseev M.L., Kaptelov E.Yu., Senkevich S.V., Pronin I.P.
Structure changing of submicron PZT films with a fine variation of the composition corresponding to morphotropic phase boundary – page 400
Abstract: The paper discusses the possibility of a fine variation in the composition of submicron ferroelectric films of lead zirconate titanate solid solutions corresponding to a morphotropic phase boundary. Composition was varied by changing the distance from the target to the substrate in the range of 30–70 mm in an installation for radio-frequency magnetron sputtering of a ceramic target, in which films deposition occurred on a «cold» platinized silicon substrate. This made it possible to change the composition of the deposited films (i.e., the elemental ratio of Zr and Ti atoms) in the range of 0–1,5 % while maintaining the single-phase perovskite films annealed at 580 °С. In this case, the films were characterized by elemental inhomogeneity of the composition over the thickness, reaching several percents. The thickness of thin lead zirconate titanate layers was 500 nm. Changes in the microstructure and crystal lattice parameters were studied. The change in the composition of the films was accompanied by significant changes in the nature of the spherulite microstructure and growth texture. A sharp jump in the quasi-cubic crystal lattice parameter was discovered, which may be caused by the phase transformation of the ferroelectric phase – from the rhombohedral modification to the two-phase state, presumably consisting of monoclinic and tetragonal modifications.
Keywords: lead zirconate titanate solid solutions, thin films, morphotropic phase boundary, fine variation in composition, microstructure.

Starodub O.S., Voskresenskij V.M., Sidorov N.V., Palatnikov M.N.
Comparative analysis of the influence of doping ions of yttrium and boron formation of defects in lithium niobate crystals – page 411
Abstract: Lithium niobate crystals, which are a widely used and highly demanded as nonlinear optical material, are remarkable for their ability to vary a wide range of ferroelectric and nonlinear optical characteristics depending on the type and concentration of the impurity ion, as well as on the Li/Nb ratio. Based on our approach to modeling clusters in the lithium niobate crystal, in which the cluster grows not by unit cells, but by oxygen octahedra, we have carried out a comparative analysis of the features of the incorporation of impurity ions of yttrium and boron with the same charge +3 into the crystal. It is shown that due to the different ionic radii the incorporation proceeds by to two mechanisms. If for yttrium the usual mechanism operates, when the impurity ion is localized inside the oxygen octahedron. The ion of boron, i.e. a nonmetallic element, is incorporated into the tetrahedral voids of the structure, namely, into the oxygen planes forming the octahedron. In this case, the influence of these impurity ions on one of the most important characteristics of lithium niobate turns out to be diametrically opposite: yttrium enhances the photorefractive effect, boron decreases it, which must be taken into account in the direction of targeted use of lithium niobate crystals.
Keywords: lithium niobate, modeling, clusters, vacancy models, sublattice defects, single crystals, ferroelectrics.

Khubolov B.M.
Physico-chemical properties of electrochromic complex tungsten oxides – page 421
Abstract: A brief review of the problem of electrochromism in disordered thin films of complex tungsten oxides is given on the basis of experimental results published earlier. The problems of the ion- electron ordering in complex tungsten oxides MxWO3(M=Na or K and x=0,3) are regarded as well as their relationship with the dynamics of the process of electrochromic coloring in these condensed systems. Possible ways of solving the indicated problems are considered. The starting point of our campaign to study the electrochromism and to develop the physical grounds of the technology of electrochromic devices was the rejection of the generally accepted electrochemical consideration of this phenomenon. We are convinced that the electrochromic effect is a purely solid-state one occurring in a condensed system with a strong electron correlation. The electronic structure of a solid at the solid- electrolyte interface largely controls the nature and rate of reactions that take place on its surface. In the case of oxides, the role played by the electronic structure is particularly complex. All of the above indicates the need to consider the effect of deep levels in the bulk of the oxide tungsten bronze and on its surface, bordering the electrolyte, on the process of electrochromic coloring.
Keywords: complex tungsten oxides, electrochromic effect, tungsten oxide bronze, thin film, monocrystal.

Khubolov B.M.
Optical properties of amorphous thin films of sodium-tungsten oxide bronzes – page 430
Abstract: The spectral dependences were measured of the optical density of amorphous thin films of sodium-tungsten oxide bronze of the tetragonal structure and the composition Na_0,3WO₃, condensed on glass substrates, thermostated at temperatures of 373, 473 and 573K, as well as annealed in air vacuum, and electrochromically colored. The optical density D , which is proportional, as is known, to the absorption coefficient, was chosen as the studied optical characteristic. Spectral measurements of films deposited on substrates in the temperature range of 373, 473 and 573K showed the same type of spectral characteristics, with a peak of the exciton absorption in the near ultraviolet. The band of minimum absorption lies in the wavelength range of 400÷460 nm, while that of the impurity absorption is a wide band in the region of 650÷1000 nm with a maximum in the range of 900÷1000 nm. This spectral characteristic determines the blue-blue color of a thin film in transmission. The study of the optical properties of thin films of sodium-tungsten bronzes is an urgent problem.
Keywords: sodium tungsten bronze, thin film, monocrystal, electrochromic effect, optical density, spectral characteristics.

Shebzukhova I.G., Aref`eva L.P.
Influence of polymorphic transformations on anisotropy of the surface energy and the work function of the electron of lithium – page 439
Abstract: On the basis of the electronic-statistical method, a relationship is obtained and the surface energy and the work function of the electron of the faces of lithium crystals are estimated, taking into account the dispersion, polarization, and oscillatory interactions of the atoms of the surface layer. It was assumed that the crystal lattice has no defects. The expressions for the corrections and an analytical relationship between the work function of the electron and the surface energy are modified taking into account the type of the crystal lattice and the orientation of the faces. The work function of the electron and the surface energy of smooth faces are calculated at the limiting temperatures of the existence of polymorphic lithium phases. The influence of polymorphic transformations and temperature on the anisotropy is established. The temperature coefficient of the work function of an electron in a defect-free crystal is positive and amounts to about 0,1–1 meV. The calculation results are in good agreement with the experimental data for polycrystals.
Keywords: work function of an electron, surface energy, lithium, polymorphism.

Shomakhov Z.V., Nalimova S.S., Kalmykov R.M., Aubekerov K., Moshnikov V.A.
Study of the microstructure and composition of tin dioxide layers modified by silver nanoparticles – page 447
Abstract: Tin dioxide layers were synthesized by hydrothermal method from an aqueous solution of SnF₂ . Silver nanoparticles were deposited on the surface of the obtained layers by the photoreduction method. The surface morphology of the samples was studied by atomic force microscopy. The size of the silver nanoparticles depends on the concentration of the AgNO₃ solution used for the photoreduction reaction. When synthesized from 0,02 M solution with a concentration of, the size of the nanoparticles varies from 10 to 100 nm, when the concentration of the solution is doubled, the size of the nanoparticles is about 100 nm. The surface composition of the layers before and after the deposition of silver nanoparticles was studied using the X-ray photoelectron spectroscopy. It was shown that a layer of the tin dioxide is formed without external inclusions, and metallic silver is deposited. The chemical shift of the peaks of tin and oxygen after the deposition of silver nanoparticles indicates the exchange of electrons between tin and silver. The synthesized layers are of interest for application in the field of semiconductor adsorption gas sensors.
Keywords: tin dioxide, silver nanoparticles, gas sensors, atomic force microscopy, X-ray photoelectron spectroscopy.

2. THE THEORY OF NANOSYSTEMS – page 457

Izmailov V.V., Novoselova M.V.
Correlation-spectral analysis of the topography of engineering surfaces at the nanoscale level – page 457
Abstract: The nanotopography of some typical technical surfaces is investigated and the characteristics of the nanoroughness profile as a random process are experimentally determined – the autocorrelation function and spectral density. It is shown that for the investigated surfaces, their profilograms can be considered as realizations of a random stationary normal ergodic process. A visual check of the process normality was carried out by comparing the experimental values of the profile ordinates with theoretical values obeying the normal distribution, as well as by comparing the frequency polygon with the theoretical probability density function of the normal distribution. Quantitative confirmation of the process normality was carried out using the Kolmogorov goodness-of-fit test. It is shown that at the significance level p=0,05, the hypothesis about the normality of a random process (surface nanoroughness profile) does not contradict the experimental results. The correlation intervals of the considered processes are determined. The form of the autocorrelation functions and the values of the correlation intervals indicate the random nature of the surface profile: in the interval equal to one or two average values of the step of the irregularities of the profile, its ordinates become practically uncorrelated. Spectral density plots indicate that the surface profile can be considered as a wide-band random noise with a predominance of low-frequency components.
Keywords: surface, nanotopography, profile method, random process, normal distribution, autocorrelation function, spectral density, correlation interval.

Kramynin S.P.
Influence of size and pressure on the temperature dependencies of thermodynamic properties of platinum – page 465
Abstract: Based on the parameters of the pair interatomic interaction potential of the Mie-Lennard- Jones for Pt , and using the RP-model of the nanocrystal, the temperature, pressure and size dependencies of the following properties are studied: elastic modulus, thermal expansion coefficient, isobaric heat capacity, and surface energy. The calculation of the equation of state showed good agreement with experiment. The equation of state was calculated along five isotherms: T=300, 1300, 1500 , 1700 , 1900 K. For the first time, calculations of the temperature dependences of the above properties of Pt in the range from 0 to 1500 K along 0 and 50 GPa isobars were performed from a unified standpoint. Calculations of these dependencies were carried out for both macro- and cubic nanocrystals of 306 atoms. It is shown that with an isobaric-isothermal decrease in the nanocrystal size, the values of the elastic modulus and surface energy decrease, while the values of the thermal expansion coefficient and isobaric heat capacity increase over the investigated temperature range.
Keywords: platinum, nanocrystal, size dependencies, equation of state, surface energy.

Kuznetsov Yu.A., Lapushkin M.N.
Calculation of electronic structure of 2D NaAu intermetallic layers – page 475
Abstract: The calculation of the density of states of various thicknesses of the 2D -layers of the intermetallic compound has been carried out. 2D -layers of intermetallic compound NaAu are simulated by supercells NaAu (111) 2×2×2. For a monolayer 2D -layer of an intermetallic compound NaAu the presence of a bandgap with a width of 1,87 eV has been established. An increase in the thickness of the 2D -layers of the intermetallic compound NaAu to two monolayers showed a decrease in the bandgap to 0,81 eV. A further increase in the thickness of the 2D -layers of the intermetallic compound NaAu leads to the disappearance of the band gap, which indicates a semiconductor-metal transition for the 2D -layer of the intermetallic compound NaAu with a thickness of three monolayers. The valence band of the 2D -layer of the intermetallic compound NaAu is formed mainly by Au 5d electrons, with an insignificant contribution from Au 6s and Au 6p electrons. The conduction band of NaAu is formed mainly by Au 6p electrons with an insignificant contribution of electrons Na 3s .
Keywords: electronic structure, intermetallic compounds, 2D -layer, sodium auride.

Malyshkin Yu.A.
Preferential attachment with fitness dependent choice – page 483
Abstract: We study the asymptotic behavior of the maximum degree in the preferential attachment tree model with a choice based on both the degree and fitness of a vertex. The preferential attachment models are natural models for complex networks (like neural networks, etc.) and constructed in the following recursive way. To each vertex is assigned a parameter that is called a fitness of a vertex. We start from two vertices and an edge between them. On each step, we consider a sample with repetition of d vertices, chosen with probabilities proportional to their degrees plus some parameter β>-1. Then we add a new vertex and draw an edge from it to the vertex from the sample with the highest product of fitness and degree. We prove that the maximum degree, dependent on parameters of the model, could exhibit three types of asymptotic behavior: sublinear, linear, and of n / lnn order, where n is the number of edges in the graph.
Keywords: complex networks, random graphs, preferential attachment, power of choice, fitness.

Myasnichenko V.S., Matrenin P.V., Sdobnyakov N.Yu.
Prediction of bonding energy by structural descriptors of metal nanoalloys – page 495
Abstract: The problem of predicting the binding energy for ternary metal nanoparticles and the construction of learning models based on structural descriptors are discussed. Regression dependences of the specific interatomic bond energy were constructed for the ternary Au–Ag–Cu nanosystem. A number of five radial features were used, depending on the pairwise interatomic distance of the nanoparticle structure descriptors. For a more correct assessment of the accuracy, cross-validation was applied, then the results obtained on the validation parts of the sample were averaged. The resulting model limitedly predicts the value of the specific interatomic binding energy within a group of data for nanoparticles of the same composition. For the entire sample the average error in modulus is 14 %. In this case, the model almost accurately determines the composition of a nanoparticle of several variants. The largest value of the coefficient of determination in the entire sample was obtained using an ensemble random forest algorithm. A negative correlation was found between the binding energy of the nanoalloy and the position of the first peak of the radial distribution function for copper atoms.
Keywords: machine learning, radial distribution function, structural descriptor, bond energy, ternary alloy..

Samsonov V.M., Talyzin I.V., Puitov V.V., Vasilyev S.A.
To the problem of applicability of the Tamman temperature concept to nanosized objects: to the 160th anniversary of Gustav Tamman – page 503
Abstract: The introduction provides a brief critical review of the available definitions and interpretations of the Tamman temperature, usually defined as T_T^(∞)=0,5T_m^(∞), and of the Hüttig temperature T_H^(∞)=0,5T_m^(∞) where T_m^(∞) is the macroscopic value of the melting point of the material. For a nanoparticle we propose to replace in the above relations T_m^(∞) by the melting temperature of the small object T_m , i.e. to define T_T as 0,5T_m and T_H as 0,3T_m. In our molecular dynamics experiments on Au nanoparticles, carried out using the LAMMPS program, we found that at the temperature T=T_T, in both the central part of the fcc nanoparticle (the core) and in its surface layer (the shell), some local species of a quasicrystalline structure appear which are alternately identified either as crystalline or as non-crystalline by the OVITO program. However, contrary to opinion of E. Rukenstein (1984), at T=T_T, a liquid layer on the surface of the crystalline nanoparticle is not formed yet. However, a liquid-like layer was gradually developed in the course of the further temperature elevation. At the same time, in our molecular dynamics experiments we did not reveal any manifestation of the Hüttig temperature T_H in the structure of crystalline Au nanoparticles reproduced in our molecular dynamics experiments. It is also of interest that in our molecular dynamics experiments the nanoparticle sintering took place not only above the Tammann temperature but below it as well.
Keywords: Tamman temperature, Hüttig temperature, metal nanoparticles, surface melting, sintering, molecular dynamics.

Skobin M.I., Feofanova M.A., Kryukov T.V.
Theoretical and experimental study of macromolecular nanostructures based on heparin and lanthanoids – page 513
Abstract: Study of synthetic and natural materials suitable for the creation of nanocarriers and their modification will provide a breakthrough in the treatment of many diseases. Glycosaminoglycans (heparin and its derivatives) are a good choice for creating nanocarriers due to their unique biological and physicochemical properties. The complexation of Pr (III), Sm (III), Eu (III) with heparin anions was studied by potentiometric titration at 37 °C and an ionic strength of 0,15 M NaCl . Significant forms and chemical equilibria were determined using the NewDALSFEK program. In the pH range from 2,7 to 5 , a complex of the type  {[LnHep]}_n, is formed, where Hep^3-  is a monomeric unit of the heparin macromolecule. Data on the stability of nanocompositions were obtained:  lgβ [PrHep]=4,27±0,04,   lgβ [SmHep]=4,28±0,04,   lgβ [EuHep]=4,28±0,03.  The M06-HF method in combination with the CSDZ+* basic set was used to perform quantum chemical modeling of the complexes.
Keywords: heparin, lanthanides, stability constant, quantum chemical calculation, anticoagulants, Hartree-Fock method.

Yurov V.M., Goncharenko V.I., Oleshko V.S., Guchenko S.A.
Surface layer thickness and anisotropy of the surface energy of cubic ruthenium crystals – page 522
Abstract: The paper deals with the anisotropy of the surface layer and the anisotropy of the free surface energy of cubic ruthenium crystals. This consideration is based on an empirical model of atomically smooth crystals, the thickness of the surface layer of which depends on single fundamental parameter – the atomic volume of an element. Calculations of ruthenium crystals showed that the thickness of the surface layer of ruthenium crystals in all directions does not exceed  d(I)<10 nm and they represent a nanostructure. Crystals of ruthenium aluminum, ruthenium hafnium, ruthenium titanium, ruthenium zirconium have  σ>3  J/m2 in the (100) direction. We have considered the problem of gas diffusion in a nanometer ruthenium plate. In contrast to the classical problem, a logarithmic term appears in the resulting equation. This leads to divergence at the origin. Therefore, the boundary conditions must be specified not at x=0, but at x=d(0) – the de Broglie wavelength of electrons. Only in this case the classical diffusion equations are meaningful. It is also important that, according to the obtained equation, the diffusion of the nanoplate depends both on the material of the plate through the diffusion coefficient of the bulk sample and on the size factor. In the classical case, there is no such dependence. Various models have been proposed to describe phase transitions in nanostructures, among which we can mention the Landau mean field method, in which the order parameter is used. We will use Landau’s theory, replacing the temperature T with the coordinate h .
Keywords: surface layer, nanostructure, surface energy, atomic volume, size effect, ruthenium.

3. FIRST PRINCIPLES AND ATOMISTIC MODELING – page 534

Alekseev V.G., Baburkin P.O., Tung S., Komarov P.V.
Computer simulation of π – π interactions of tetrathiophene molecules – page 534
Abstract: The properties of the supramolecular organization of conjugated polymers strongly affect the mobility of charge carriers and, consequently, the properties of produced electronic devices based on them. Therefore, it is important to learn how to build computational models capable of reproducing the structure of such polymers with the highest possible accuracy. One of the main driving forces of the self-assembly of supramolecular structures in conjugated polymers is π–π interaction. Taking it into account is a rather difficult task, especially when constructing mesoscale models. In this work, we use the electron density functional theory to develop a methodology for calculating conjugated polymers taking into account π–π interaction. The geometric characteristics of stacks of four tetra thiophene molecules were studied. The performed calculations show that the use of the M06-2X-D3 functional makes it possible to correctly model the interactions of oligothiophene molecules and the structure of the resulting aggregates, while semiempirical calculations by the PM7 method of conjugated polymers are suitable only for rapid preliminary optimization of models. The tested calculation technique is of great importance for the parametrization of mesoscale modeling schemes.
Keywords: organic solar cells, organic polymers, thiophenes, quantum chemical calculations, π–π stacking interaction.

Belenkov M.E., Chernov V.M.
Simulation of polymorphic varieties of hexagonal graphene functionalized by hydroxyl groups – page 541
Abstract: Computer simulation of the crystal and electronic structure of hexagonal graphene layers, on the surface of which hydroxyl groups, chemically adsorbed, was performed by the density functional theory method. As a result of calculations, the possibility of the stable existence of five structural varieties of COH–L₆ layers was established. The layer density varies from 1,62 to 1,72 mg/m2. The length of the hydrogen-oxygen bond varies in the range from 1,046 to 1,079 Å, and the carbon-oxygen bond-from 1,455 to 1,465 Å. The orientation of the O–H bonds relative to the surface of the layers can vary depending on the choice of the unit cell of the layer. Layer COH–L₆–T4 has the minimum sublimation energy equal to 18,69 eV/(COH), and layer COH–L₆–T1 has the maximum sublimation energy 18,93 eV/(COH). The electronic structure of all COH layers is characterized by the presence of a direct band gap at the Fermi energy level, varying in the range from 3,02 to 4,56 eV.
Keywords: graphene, chemical adsorption, hydroxyl groups, ab initio calculations, crystal structure, electronic properties, polymorphism.

Belyakova R.M., Kurbanova E.D., Polukhin V.A.
Analysis of Nb – Ni and V – Ni based membrane characteristics – page 552
Abstract: To obtain ultrapure hydrogen by membrane technology, instead of expensive membranes made of Pd alloys, cheaper ones based on metals ( Nb–Ni) and (V–Ni) are considered. Due to alloying of these Ti alloys, the performance of the membranes increased – diffusion and permeability of hydrogen, wear resistance and thermal stability, exceeding the Pd alloys. For crystalline analogs, the problem was also solved by increasing the Ti concentration with the formation of eutectic phases in ternary alloy compositions (Nb_85-xTi_xNi₁₅ and V_85-xTi_xNi₁₅). Hydrogen accumulated in membrane matrices forms specific polyhedral eutectic TСР hydrides up to phase transitions, and upon cooling from 673 to 303К under conditions of thermal expansion from 473 to 673К, it increases the temperature of β-hydride formation and forms NiTi and NiTi₂ compounds, which stabilize and protect nano- and crystalline membranes from brittle destruction.
Keywords: Ti alloying, ternary alloys Nb–Ni–Ti, V–Ni–Ti, hydrogenation, absorption, diffusion, hydrogen permeability, phase formation, Me–H hydrides, embrittlement, duplex matrix microstructure.

Malyshev M.D., Tung S-H., Komarov P.V.
Molecular-dynamic simulation of mixtures of modified fullerenes and 1,8-octandithiol – page 562
Abstract: In this work, we report on the results of comparative atomistic modeling of two systems containing functionalized fullerenes of phenyl- C₆₁ -butyric acid methyl ester (PC₆₁BM ) and phenyl- C₇₁ -butyric acid (PC₇₁BM) in the presence of a high-boiling solvent 8,1 -octanedithiol (ODT ). The calculations were performed by full atomistic molecular dynamics with using LAMMPS software package. A fundamental difference in the packaging of PC₆₁BM and PC71BM molecules was detected. In the case of systems with PC₆₁BM , there is a tendency towards gradual separation of the solvent and fullerenes. At the same time, in samples with PC₇₁BM, there is a tendency to the formation of stable three-dimensional network structures formed by two interpenetrating phases: fullerenes and ODT molecules. In order to check the scalability of the observed structural ordering for the mixture of PC₇₁BM with ODT , an additional simulation was performed in a cell with doubled edge size. In this case, we also observe the formation of bicontinual structures from fullerenes and the solvent.
Keywords: atomistic molecular dynamics, modified fullerenes, high-boiling solvent, networks, bicontinual structures.

Myasnichenko V.S., Eshov P.M., Savina K.G., Veselov A.D., Bogdanov S.S., Sdobnyakov N.Yu.
Regularities of structure formation in bimetallic nanoparticles with different crystallization temperatures – page 568
Abstract: In this work, of the structure formation was investigated using Au–Ag, Ti–Al, Ti–V bimetallic nanoparticles as the patterns. These bimetallic nanoparticles have different atomic size mismatches and different crystallization temperatures. A series of molecular dynamics experiments was carried out. Based on their results, the final configurations with the lowest energy were analyzed and the concentration dependences of the mixing energy were obtained. An analysis of the concentration dependences of the mixing energy makes it possible to predict the compositions and sizes of bimetallic nanoparticles, which can exhibit instability, such as for Ti–V bimetallic nanoparticles. The asymmetry of individual concentration dependences of the mixing energy is evidence of specific structural transformations characteristic for the given composition and size. It has been established that structural segregation is characteristic for Au–Ag, Ti–Al bimetallic nanoparticles and it is actively manifested at low concentrations of a more low-melting component. The competing phases in this case are fcc and hcp phases. In addition, for the average sizes considered in the article, the dependence of the crystallization temperature on the composition of bimetallic nanoparticles was investigated.
Keywords: molecular dynamics method, tight-binding potential, bimetallic nanoparticles, structure formation, crystallization temperature, mixing energy, stability.

Pan’kin N.A.
Change in the structure of titanium nanoclusters under thermal exposure: molecular dynamic simulation – page 580
Abstract: Investigation of the structure of nanoclusters at different temperatures is an urgent task of modern materials science. This fact is due to the prospect of their application in the creation of materials with unique physical, mechanical, chemical and operational properties. Computer simulation was carried out by the method of classical molecular dynamics in the LAMMPS software package. To describe the interatomic interaction in the cluster, a modification of the Finnis-Sinclair many-body potential was used. The structure of titanium nanoclusters of various sizes has been studied. They are obtained at various cooling rates from the liquid state. An increase in the cooling rate leads to the formation of a subblock structure and an increase in the number of atoms with a disordered environment. They are due to the fact that high cooling rates impede the equilibrium process of rearrangement of the atomic structure with the formation of long-range order. No regions with an icosahedral structure were found. It is shown that the crystallization temperature and binding energy decrease with decreasing nanocluster size. An increase in the cooling rate increases the temperature difference between the start and end points of crystallization, respectively. The simulation results indicate a less pronounced dimensional dependence of the crystallization temperature – its estimated value for a macroscopic system (810K) is much lower than the value for bulk titanium (1940 K).
Keywords: nanocluster, binding energy, crystallization temperature, cooling rate, structure, molecular dynamics method.

Ryzhkova D.A., Gafner S.L., Gafner Yu.Ya.
Role of «magic» HCP numbers in stability of the internal structure of Ag₈₉ and Ag₁₅₃ nanoclusters – page 593
Abstract: Currently, silver is actively used in microelectronics, mainly due to its high electrical and thermal conductivity. Taking into account the processes of interaction between a metal and a light wave (plasmon effects) gives completely new technical applications of silver. These applications are made possible by the strong interaction between incident light and free electrons in nanostructures. By now, it has already become clear that the size, shape, and structure of nanoparticles determine their plasmon properties, including resonance frequencies. Therefore, by adjusting the size, appearance of the metal nanostructure and its internal structure, it is possible to control light with a very high degree of accuracy. In this work, the boundaries of thermal stability of various initial structural phases in small silver clusters with the number of atoms corresponding to the «magic» numbers of the hcp structure were studied by the molecular dynamics method using the modified tight-binding potential TB-SMA (second moment approximation of tight-binding). It was shown that the nature of thermally induced structural transitions in the groups of nanoclusters under study differs sharply. This fact can make it possible to create small silver clusters with the required internal structure.
Keywords: nanoclusters, silver, computer simulation, «magic» numbers, hcp structure, tight-binding.

Ryzhkova D.A., Gafner S.L., Gafner Yu.Ya.
Structural stability of Ag₅₅ and Ag₁₄₇ nanoclusters with a change in the initial morphology – page 604
Abstract: This article provides a comparative analysis of thermally induced structural transitions in silver nanoclusters with a change in their initial morphology. The study was executed by the molecular dynamics method using the modified TB-SMA (second moment approximation of tight-binding) tight binding potential. The number of atoms in nanoclusters corresponds to the icosahedral structure «magic» numbers. It is shown that for nanoclusters with the initial FCC configuration, the Ih modification is formed either at the stage of preliminary thermal relaxation or during further heating. For nanoclusters with an initial amorphous morphology, the nature of structural transitions undergoes significant changes. For example, the formed Ih modification is more stable at high temperatures and the melting point of nanoclusters shifts by more than 100 K. This effect is due to a smoother change in the specific potential energy of the nanocluster in comparison with the case when a stable Ih configuration is formed at low temperatures. The data obtained can be used in processes to create silver nanoclusters with the required internal structure.
Keywords: structure stability, nanoclusters, silver, computer simulation, structure, tight-binding.

Sdobnyakov N.Yu., Bogdanov S.S., Veselov A.D., Savina K.G., Nepsha N.I., Kolosov A.Yu., Myasnichenko V.S.
Influence of the size effect on the regularities of the structure formation in bimetallic Au-Co nanoparticles – page 612
Abstract: This work studied bimetallic Au–Co nanoparticles of three stoichiometric compositions of various sizes by the molecular dynamics method using the tight-binding potential. The regularities of structure formation are established, their characteristic features are described. In particular, in compositions with 50at% and 75at% Au content, multiple small nuclei of local icosahedral symmetry are formed. Crystalline phases prevail only in the Co -25 at% Au composition with an increase in the particle size. Compositions are revealed in which the internal symmetry of a nanoparticle is determined by the presence of one icosahedron or a superstructure of several icosahedrons. The concentration dependences of the mixing energy of a bimetallic Au–Co nanoparticle are calculated. It is shown that there are concentrations of compositions at which bimetallic nanoalloys can exhibit instability in a certain size range. Crystallization temperatures were determined using the caloric curves of the potential part of the internal energy. It was found that the crystallization temperature demonstrates a moderate or significant, depending on the composition as well as growth with an increase in the size of bimetallic Au–Co nanoparticles.
Keywords: molecular dynamics method, bimetallic nanoparticles, cobalt, gold, size mismatch, structure formation, stability, crystallization temperature, mixing energy.

Sokolov D.N., Sdobnyakov N.Yu., Savina K.G., Kolosov A.Yu., Myasnichenko V.S.
New opportunities for high-performance simulations of nanosystem using Metropolis software – page 624
Abstract: The architecture and software Metropolis for computer simulation by the Monte Carlo method, as well as its modifications, are described. The tight-binding potential that does not exclude the possibility of using other modifications of many-body potentials. In comparison with previous software implementations of the Monte Carlo method, this modification has increased the rate of calculations by 700 times for a selected nanoparticle size. The data on the convergence of the results of modeling by the Monte Carlo method are presented on the example of the melting point. The developed software package is constantly tested for calculations of various mono- and multicomponent nanoparticles and nanosystems. The results obtained show fairly good agreement with other numerical methods, primarily molecular dynamics, and real experiment. Further development of the software package and its performance indicators are planned to be improved using parallelization of computations and the use of computing technology on graphics processors CUDA.
Keywords: computer experiment, Monte Carlo method, hybrid methods, nanoparticles, Metropolis API interface.

Chepkasov I.V.
Study of potassium intercalation in the graphene / MoS₂ structure – page 639
Abstract: Using modern ab-initio calculations, in this work, we systematically studied the intercalation of potassium atoms into a hybrid two-layer graphene/MoS₂ structure. In the course of the study, concentrations of potassium atoms were determined at which the formation energy is negative. So, in particular, when the concentration of potassium atoms (in relation to molybdenum atoms) is not more than x=0,43, formation of a layer of potassium atoms between the graphene/MoS₂ layers is energetically favorable. Beginning with the concentration of potassium atoms x>0,75, an increase in the distance between the graphene and MoS₂ layers is observed, which further leads to destruction of the structure. Calculation of charges showed that a potassium atom at low concentrations gives up about 0,8–0,85 electrons, 0,35 of which flow on carbon atoms, and 0,4–0,5 to molybdenum disulfide. Calculation of the difference in electron densities showed that the bond between the layers of graphene, molybdenum and potassium disulfide has a covalent nature.
Keywords: potassium-ion batteries, anodes, intercalation, transition metal dichalcogenides, graphene, density functional theory.

4. PHYSICAL AND CHEMICAL BASES OF NANOTECHNOLOGIES – page 646

Bakhvalova E.S., Bykov A.V., Nikoshvili L.Zh., Kiwi-Minsker L.
Influence of halogen nature on the adsorption ability of aryl halides on palladium clusters – page 646
Abstract: In this paper, the density functional theory calculations were carried out in order to find the adsorption energies of a benzene ring on small Pd⁰ clusters consisting of four or nine atoms. The adsorption of benzene on palladium clusters was found to result in a noticeable energy gain of the system: –146 kJ/mol in the case of Pd₄, and –117 kJ/mol in the case of Pd₉ . The adsorption energies of chloro-, bromo- and iodoanisole on Pd4⚹C6H6 were also calculated. The adsorption of iodoanisole was characterized by the highest energy gain of the system (–278 kJ/mol) and occurred dissociatively without activation, that fundamentally distinguished it from chloro- and bromoanisole. The data obtained can be used to explain the differences in the behavior of catalysts based on hyper- cross-linked polystyrene in cross-coupling reactions of various aryl halides and phenylboronic acid, and also the fact that aryl iodides can favor the formation of homogeneous forms of palladium.
Keywords: palladium, clusters, aryl halides, Suzuki cross-coupling, density functional theory.

Bogdanova E.A., Skachkov V.M., Giniyatullin I.M., Pereverzev D.I., Nefedova K.V.
Preparation of biocomposites based on nanoscale hydroxyapatite with zirconium and silicon oxides – page 655
Abstract: The article discusses the possibility of obtaining a hardened composite material with a porous structure based on nanostructured hydroxyapatite (HAP) synthesized by precipitation from a solution. The new material was obtained by the mechanochemical synthesis of HAP with reinforcing additives of zirconium dioxide and silicic acid. The synthesized samples are certified using modern physico- chemical methods of analysis. The influence of the qualitative and quantitative composition of the composite on the sintering processes, porosity, strength characteristics, the degree of dispersion and morphology of the studied samples is shown. It has been experimentally established that the sample has the maximum strength characteristics and a constant composition of Ca₁₀(PO₄)₆(OH)₂–15%SiO₂·nH₂O–5%ZrO₂. The composite material has a dense uniform structure with a high degree of crystallinity, with a developed porosity, is a promising material for further research in order to introduce it into medical practice. A patent application has been filed for the developed composite material.
Keywords: hydroxyapatite, zirconium oxide, silicon oxide, composite biomaterials, crystallinity, microhardness.

Bogdanova E.A., Skachkov V.M.
Promising composite materials based on nanoscale apatite with gelatin as a binding agent – page 664
Abstract: Nanoscale hydroxyapatite and fluorapatite powders were synthesized by precipitation from solutions. Food gelatin is used as a binder. This composition has a high adhesion on materials of different nature and porosity. Porous films and granules with a developed specific surface area were also obtained. Their microstructures are considered. The possibility of using a colloidal suspension and an aqueous suspension of crystalline apatite in combination with a gelatin solution as a bioactive material, both for creating coatings and obtaining granules, has been studied. It is established that the use of apatite powder together with gelatin can significantly reduce the time of formation of a bioactive coating and significantly increase its adhesive strength. The obtained apatite granules are compared in size depending on the concentration of gelatin in an aqueous solution. Patent applications have been filed for the developed bioactive coatings and granular material based on nanoscale apatite with a binding agent.
Keywords: hydroxyapatite, fluorsubstituted hydroxyapatite, gelatin, collagen, biomaterial, bioactive coatings, adhesion, granules.

Zernitsa D.A., Shepelevich V.G.
Study of the structure and properties of lead-free rapidly solidified zinc-based alloys during a heat treatment – page 672
Abstract: The results of studies of the effect of ultrahigh melt cooling rates, equal to at least 10⁵ K/s, on the properties of rapidly solidified alloys of the Zn–Sn system are presented. The upper region of the foil, in contact with the crystallizer during solidification, had more dispersed particles of the second phase, and as the distance from the upper layers increased, the particle sizes increased. At room temperature, the decomposition of a supersaturated solid solution proceeds with the release of dispersed particles. Additional heat treatment leads to the coarsening of the particles of the second phase, and helps to reduce the microhardness. Rapidly solidified foils with a maximum zinc concentration are characterized by the presence of a (0001) texture, which weakens as the tin content in zinc increases, and upon alloying up to 30 wt. % Sn is rearranged to (1010) texture. Heat treatment up to 160 °C does not change the texture.
Keywords: rapidly solidification, lead-free solders, Zn–Sn alloy, microhardness, unit cell, isochronous annealing, decomposition, solid solution.

Ivanov D.V., Anofriev V.A., Koshelev V.A., Antonov A.S., Vasilyev S.A., Sdobnyakov N.Yu.
Simulation of layer by layer growth of fractal metal Pt-Rh films – page 682
Abstract: In this work, the molecular dynamics method and the tight-binding potential are used to simulate the process of molecular beam epitaxy in order to determine the regularities in the formation of fractal platinum metal films on the rhodium surface. The possibility of formation of fractal structures both in island platinum films on the rhodium surface and in a continuous film has been established. The parameters of the computer experiment, which determine the transition from individual island films to a continuous film in the indicated system, have been established. Using various software products Gwyddion and Image Analysis, as well as our own software FractalSurface, the range of changes in the fractal dimension has been analyzed under various conditions of a molecular dynamics experiment by the method of cube counting. The obtained values of the fractal dimension are generally in acceptable agreement with each other; however, there is a number of exceptions, which are discussed in more detail. A comparative analysis of the results obtained allows one to formulate recommendations for the methodology for creating, adjusting and precision control when «growing» structures with a given surface morphology.
Keywords: molecular beam epitaxy, molecular dynamics modeling, tight-binding potential, fractal dimension, cube counting, platinum, rhodium, imaging software.

Ivanov Yu.F., Abzaev Yu.A., Klopotov A.A., Prokopenko N.A., Tolkachev O.S., Nikitin P.Yu., Shugurov V.V., Teresov A.D., Petyukevich M.S.
Features of the structural phase state of a film based on a high-entropy AlNbTiZrСu alloy synthesized by deposition of a multi-element metal plasma – page 693
Abstract: This paper presents the results of structural studies of films with a thickness of up to 5 microns of high-entropy alloys of the AlNbTiZrCu system. The films were synthesized on metal and cermet substrates by deposition of a multielement metal plasma created by electric arc plasma assisted simultaneous independent sputtering of several cathodes. It is shown that the films are a layered material and have an amorphous-crystalline structure. It was found that irradiation of films with a pulsed electron beam (18 keV, 20 J/cm2, 50 μs, 3 imp., 0,3 s-1) is accompanied by crystallization of the material. It is shown that the resulting films are dominated by the compound of the AlNbTiZr composition with the lattice parameter of 0,32344 nm. On the basis of theoretical calculations, the structural data of the crystal AlTi_0,86Zr_0,95Nb lattice were obtained, mechanical and thermodynamic characteristics of this compound were determined.
Keywords: high-entropy alloy, low-pressure gas discharge plasma, film/substrate system, pulsed electron beam, phase composition, structure.

Klychkov N.A., Simakov V.V., Sinev I.V., Timoshenko D.A.
Dynamics of response of a sensor based on a nanostructured tin dioxide layer exposed to the isopropanol vapors – page 708
Abstract: Nanostructured gas-sensitive tin dioxide films have been synthesized by sol-gel technology. A conductivity vs temperature dependence of a gas sensor into atmosphere of synthetic air has been investigated. A response vs temperature dependence of a gas sensor into atmosphere of isopropanol vapors with various concentrations has been investigated. Local minimum on the temperature dependence of the tin dioxide film conductivity in clean air atmosphere were observed. A decrease in conductivity with increase temperature in the range of 300…350 °C can be associated with a dissociation molecular form of the adsorbed oxygen. At temperatures above 350 °C, conductivity increases because of desorption of the atomic form of the adsorbed oxygen on the surface of gas-sensitive tin dioxide film. The greatest response value is achieved at a sensor temperature equal to 350 °C. It is proposed that the reason is a domination of the atomic form of the chemisorbed oxygen on the surface. The analysis of response time vs concentration and response time vs temperature of gas sensor has been carried out. Sensor response time decreases monotonically with increase admixture substance in gas-probes, apparently because of increase in adsorption rate admixture particles on the surface of gas-sensitive film. It was found that the dependence of the response time on the operating temperature has an Arrhenius form. This may be associated with thermally activated adsorption-desorption processes and heterogeneous chemical reactions on the surface of sensor active layer.
Keywords: sol-gel method, nanostructured films, tin dioxide, gas sensor response time.

Kovtun A.I., Mysyura A.G.
Physico-chemical properties of a nanocomposite hydrogel coating on a textile carrier for the wound treatment – page 717
Abstract: Nanotechnologies using biopolymers are widely used in biomedical applications. In this work, nanocomposite hydrogels based on natural (chitosan, carboxymethylcellulose) and synthetic (polyvinyl alcohol) polymers with silver nanoparticles for application to a textile carrier have been developed. Carboxymethylcellulose dialdehyde and boric acid were used as crosslinking reagents in the creation of hydrogels. Physicochemical properties (sorption capacity in unilateral contact with the model medium, degree of swelling, vapor permeability, capillarity) of hydrogel coatings on a textile carrier, and the kinetics of the drugs release (lidocaine, dioxidine) included in the hydrogels were determined. It is shown that materials with a two-layer coating are characterized by higher sorption properties relative to saline and a longer release of drugs than materials with a single-layer coating. The release of drugs from the two-layer coatings occurs in two stages with a maximum release within two days. The obtained textile materials with a film nanocomposite hydrogel coating can be used as dressings in the treatment of wounds.
Keywords: hydrogel, silver nanoparticles, textile, chitosan, polyvinyl alcohol, carboxymethylcellulose dialdehyde, drug release kinetics, dressing, wound treatment.

Kurbanova E.D., Belyakova R.M., Polukhin V.A.
Specific structure of effective membrane alloys based on niobium, vanadium and zirconium – page 728
Abstract: With unique mechanical and functional properties, amorphous, nanocrystalline and matrix duplex microstructure membrane alloys based on group V elements actively contribute to the development of hydrogen energy. There are still not completely resolved problems for these new alloys – their low thermal stability, insufficient mechanical strength (plasticity, hardness), and intermetallic and hydride embrittlement. For effective use, alloys with a triple composition are being developed – which, in addition to the elements of group V, also include nickel and titanium as alloying metals. Not only amorphous and nanocrystalline alloys are obtained that are applicable in electronics and power engineering, as well as membrane alloys with a duplex matrix structure that combines amorphous, nano- and quasicrystalline dendritic-hardening phases strengthening the amorphous matrix. In specialized membrane ternary alloys, NiTi and NiTi₂ compounds are formed, which stabilize and protect nano- and crystalline membranes from brittle destruction. It has been found that the intense formation of hydrides in these alternative membrane alloys is as undesirable as for palladium-based compounds. The alloys under consideration actually make it possible to obtain high-purity gaseous hydrogen using new compositions instead of expensive membranes based on Pd–Au/Ag/Cu alloys.
Keywords: amorphous and nanocrystalline alloys, nickel, titanium, zirconium, niobium, structurization, membrane gas separation, hydrogen purification, solubility, hydrogen permeability, accumulation, thermal stability, fragility, crystallization, modeling, diffusion, nanophases, Me–H hydrides, embrittlement, duplex matrix microstructure.

Malyshkina O.V., Shishkov G.S., Ivanova A.I.
Optimization of technology for producing a composite based on barium ferrite and barium titanate – page 740
Abstract: It is shown in the work that as a result of sintering of composite samples of barium titanate (80 vol. %) – barium ferrite ( 20 vol. %) in a porcelain crucible at a temperature of 1300 °C, a eutectic appears. As a result of comparing the properties of the samples obtained at different sintering temperatures, it was found that the samples sintered at 1250 °C have optimal properties. The structure and dielectric properties of barium titanate ceramic samples and barium titanate (80 vol. %) – barium ferrite ( 20 vol. %) composite sintered at a temperature of 1250 °C are compared. It has been shown that the addition of 20% barium ferrite to the composition of barium titanate increases the dielectric constant, pyroelectric coefficient, and piezoelectric modulus d₃₃ of the composite of 1,5–2 times compared to barium titanate ceramics, while the value of the piezoelectric modulus d₃₁ remains unchanged. The introduction of 20 % barium ferrite into the barium titanate ceramics is sufficient for the resulting composite to have magnetic characteristics corresponding to pure barium ferrite.
Keywords: multiferroic, barium ferrite, barium titanate, magneto-electric composite, piezoelectric ceramic structure.

Masloboeva S.M.
Analysis of methods for synthesis of a boron-doped lithium niobate charge used for growing single crystals – page 750
Abstract: Known methods of a boron doped lithium niobate charge synthesis were analyzed. Such a charge is applied for the growth by Czochralski of single crystals with high optical quality. Homogeneous doping (the charge is obtained from precursor Nb₂O₅ : B and Li₂CO₃ ) was compared with solid phase doping (the charge is obtained from the mixture Li₂CO₃ : Nb₂O₅ : H₃BO₃). Homogeneous doping was determined to help produce LiNbO₃ : B crystals with a more uniform distribution of a boron dopant, boron distributes more uniform in the melt volume; technological regimes established during crystal growth become easier. For the first time the paper considers liquidphase charge synthesis method; the method excludes the stage of annealing of homogenized mixture of niobium pentoxide and lithium carbonate. Results are crucial for the choice of technology at growing of boron doped lithium niobate crystals for exact areas of technics.
Keywords: lithium niobate, charge synthesis, single crystal, doping, boron, optical quality.

Ponomareva A.A., Sitnikova V.E., Tсoi K.A.
Formation of sol-gel catalytic coatings to improve the ecological parameters of intermetallic porous burners – page 760
Abstract: The environmental parameters of power equipment are important in terms of minimizing the negative impact on the environment. Intermetallic infrared porous flameless burners are a new generation of burners with improved performance. Gas burners are among the most efficient devices for direct conversion of combustion heat into infrared energy. Despite the improved environmental characteristics of infrared porous burners compared to traditional burners, during operation they can emit unwanted and hazardous combustion products of gas mixtures (or other fuels), especially during transient and high-power modes. In this work, catalytic coatings based on cerium-based oxide systems with a small addition of silicon oxides were obtained. The deposition of the catalytic material on porous intermetallic substrates was controlled using the gravimetric method, optical analysis system, and scanning electron microscopy, and its chemical structure was investigated using IR spectroscopy. The uniform distribution of the coating over the substrate surface and the correspondence of the IR peaks with the chemical composition of the synthesized systems were detected.
Keywords: catalytic coatings, metal oxide structures, porous burners, sol-gel technology, infrared spectroscopy.

Pravilnikova T.I., Golovanova O.A.
Precipitation of calcium phosphates from a model blood plasma solution on steel grade 12X18N10T – page 769
Abstract: The paper presents a study of the processes of precipitation of mineral-organic formations in a model solution of blood plasma in the presence of additives of albumin, glycine, glucose, glutamic and lactic acids. The phase composition of the samples was studied by the X-ray diffraction analysis. Photos were taken to measure the surface area of the sample with modified calcium phosphate. The solid phase coating areas were highlighted in the photos and the degree of coating of steel samples was calculated using the ToupView software. The deposition of the crystal phase occurs on all the studied samples. The differences are in the distribution of crystals on the surface of the plate. The additive albumin inhibits the deposition of hydroxyapatite on the studied samples. It is shown, that additions of glucose, glutamic and lactic acids catalyze the process of hydroxylapatite deposition on the surface of a steel sample. As a percentage of the total area of the image, the largest amount of precipitated hydroxylapatite powder is observed in samples with the addition of glucose.
Keywords: mineral-organic formations, blood plasma, calcifications, crystallization, hydroxylapatite, precipitation, steel grade 12X18N10T.

Raksha E.V., Glazunova V.A., Oskolkova O.N., Sukhov P.V., Volkova G.K., Davydova A.A., Berestneva Yu.V., Savoskin M.V.
Carbon nanoparticles based on thermally expanded graphite: effect of the TEG obtaining route on the particles morphology – page 777
Abstract: The paper presents the investigation results of the morphology of carbon nanoparticles formed during liquid-phase exfoliation of thermally expanded graphite in tert-butanol. The thermally expanded graphite used in this work was obtained by thermal expansion of graphite nitrate with acetic and formic acids in the thermal shock mode at 500 °C and 900 °C. Initial cointercalate was shown by powder X-ray diffraction analysis to be the mixture of the IInd and the IVth stage intercalation compounds. It has been established by transmission electron microscopy that dispersions of carbon nanoparticles formed during the exfoliation of thermally expanded graphite in tert-butanol via sonication contain mainly few-layer graphenes, the planar dimensions of which reach 8 μm. The influence of the conditions for thermally expanded graphite obtaining on the morphology of resulting carbon nanoparticles is discussed. Dispersions based on thermally expanded graphite obtained at a lower temperature, in addition to few-layer graphenes, also contain a significant amount of amorphous carbon particles with planar sizes up to 100 nm.
Keywords: few-layer graphenes, liquid-phase exfoliation, graphite nitrate, cointercalation.

Skachkov V.M.
Change in properties of diffusion-hardening solder in dependence on the composition of the liquid metal component – page 788
Abstract: The article discusses the change in the properties of diffusion-hardening solder in dependence on the composition of the liquid metal component based on low-melting gallium alloys: gallium-tin, gallium-indium-tin and gallium-tin-zinc when interacting with the Spherical copper-tin alloy powder (SCTAP5) subjected to low-temperature (125°С) and high-temperature (500°С) heat treatment. The mechanical properties were evaluated by measuring the microhardness, and the thermal properties were studied by differential thermal analysis. Heat treatment at high temperatures promotes the transition of the solder to an equilibrium state, with a significant increase in hardness. The thermal effects of heat treatment of diffusion-hardening solders are calculated and compared. The phases formed as a result of hardening are determined by X-ray phase analysis. It is shown that different phases and nanoscale intermetallic compounds are formed at different processing temperatures. The improvement of the mechanical properties of diffusion-hardening solder in the presence of zinc dissolved in a gallium liquid alloy has been experimentally proved.
Keywords: composite diffusion-hardening solders, exothermic effects, properties, microhardness, differential thermal analysis, X-ray phase analysis.

Timoshenko D.A., Sinev I.V., Simakov V.V., Klychkov N.A.
Recognition of gas-air mixtures by a single gas sensor based on the tin dioxide nanowhiskers – page 796
Abstract: Tin dioxide nanowhiskers were grown by physical vapor deposition and transferred to the contact system by the frozen drop method. The sensors demonstrate gas-sensitivity. Exposing sensors to the atmosphere contained vapors of reducing-gases leads to an increasing of their conductivity. A long-term drift of the sensor conductivity during reducing-gas exposition was shown. A sensitivity response vs concentration for ethanol, acetone, and propanol- 2 vapors at temperature 300 °C was investigated. Desorption energies of the particles and the positions of the donor levels induced by adsorption of reducing gases particles were calculated by analysis of the conductivity vs concentration dependence. The calculated parameters had a significantly smaller time drift in comparison with the conductivity. Using of these parameters makes possible to recognize gas-air mixtures: classify the each of three studied samples to one of classes.
Keywords: whisker nanocrystals, tin dioxide, gas detection, semiconductor gas sensor, gas sensitivity.

Fomin A.I., Pan’kin N.A.
Phase composition, substructure and residual macrostresses in the surface layer of a tape obtained by electric contact welding – page 802
Abstract: The surface layer of DI50-2 cast iron after its processing by electric contact welding has been investigated by methods of X-ray diffraction and electron microscopy. A 50HVA steel strip was used as a filler material. Processing technologies were used with the creation of an intermediate layer of nickel powder PC-12N-01 and without it. Results on phase composition, substructure and residual stresses are obtained. The system under study consists of α–Fe and γ–Fe phases. Substructure parameters (microstrain and block refinement) have the same values for different modes of electrical contact welding. Residual stresses are of a tensile nature and decrease when an intermediate layer of nickel powder material is created. The main mechanism of their formation is thermal effects on the material processed by electrocontact welding. Cracks may form after electrical contact welding of the tape. They are oriented mainly parallel to the surface to be treated and are due to the presence of a large temperature gradient.
Keywords: electrical contact welding, phase composition, microstrains, size of subblocks, macrostresses.

5. NANOCHEMISTRY – page 809

Bibanaeva S.A., Skachkov V.M.
The effect of metal additives on conversion hematite in the processing of bauxite by the Buyer method – page 809
Abstract: The work is devoted to the study of the influence of mono – and composite metal additives on the process of processing bauxite by the hydro-alkaline method. The chemical qualitative and quantitative composition, morphology of red mud (RM) obtained under conditions of autoclave high- temperature leaching were studied. X-ray phase studies aimed at determining the composition and structure of compounds in red mud were carried out. The prospects of the method of autoclave leaching of hard-to-open bauxites with simultaneous extraction of alumina and conversion of hematite to magnetite by hydrogen gas are shown. It was found that the method allows the processing of bauxite with a high degree of alumina extraction and allows to obtain red mud with different magnetic fraction content and low sodium content. The resulting magnetized red mud is suitable for processing by magnetic separation and makes it a promising raw material for the ferrous metallurgy. The dependence of the degree of conversion of hematite to magnetite on the type of reducing agent is determined. According to the results of the research, a patent for the invention was obtained.
Keywords: the bauxite leaching, the recovery of iron, the Bayer process, red mud, hematite, magnetite.

Glazov I.E., Krut’ko V.K., Vlasov R.A., Musskaya O.N., Kul’bitskaya L.V., Kulak A.I.
Precipitation of hybrid hydroxyapatite / autofibrin nanocomposites – page 818
Abstract: Hybrid composites based on hydroxyapatite and autofibrin were synthesized by precipitation in a medium with pH=9. Soft precipitation conditions and rapid isolation of the composite precipitates favored preservation of a biopolymer matrix of autofibrin. An effect of fibrin macromolecules contributed to destabilization of the amorphous calcium phosphate phase and formation of stoichiometric hydroxyapatite. The medium of the citrated plasma stimulated precipitation of calcium-deficient hydroxyapatite with x≈0,1 and the Ca/P ration of 1,65 which transformed into the mixture of hydroxyapatite / β -tricalcium phosphate at 800 °С. Biomimetic apatite composites were synthesized with an addition of 30 vol. % of a Simulated Body Fluid (SBF) model solution. The effect of Mg²⁺, CO₃^2-  ions of SBF promoted the stabilization of amorphous calcium phosphate and formation of carbonated hydroxyapatite that exhibited thermal stability up to 800 °С. The cummulative effect of autofibrin and ions of induced SBF provided controlling composition of the mineral part of hybrid nanocomposites without disruption of an autofibrin matrix.
Keywords: hybrid nanocomposite, hydroxyapatite, fibrin, citrated plasma, amorphous calcium phosphate, calcium-deficient hydroxyapatite, carbonated hydroxyapatite.

Golovanova O.A.
Synthesis and properties of Sr-containing trycalcium phosphate – page 829
Abstract: Sr -substituted tricalcium phosphate was obtained by precipitation from aqueous solutions. Synthetic solid phases were investigated using X-ray phase analysis, IR spectroscopy, scanning electron microscopy, energy dispersive analysis. The supernatant was examined for the presence of Ca²⁺ and PO₄^3- ions to calculate the    Ca/ P ratio. It was revealed that strontium ions are part of tricalcium phosphate, but do not change its phase composition. The addition of strontium ions to the initial solution contributes to a decrease in the size of crystallites and an increase in their porosity. When studying the bioresorbability of the obtained samples using direct potentiometry, it was found that the samples containing strontium ions in their composition have a lower value of the rate of resorption. Energy dispersive analysis data confirmed that strontium ions are included in the composition of TCP samples. But with an increase in their concentration, complete replacement of calcium ions with strontium ions in the TCP structure does not occur. At the same time, the highest values of the dissolution rate are recorded in acidic media.
Keywords: crystallization, calcium phosphates, substituted tricalcium phosphate, strontium, bioresorbability.

Gubarev Yu.A., Lebedeva N.Sh., Tonkushina M.O., Gagarin I.D., Golub A.Yu., Ostroushko A.A.
Interaction of iron-containing nanocluster polyoxometalate with doxorubicin – page 841
Abstract: Actual problem in the field of targeted drug delivery is transport of highly toxic drugs, with undesirable side effects, in particular antitumor medicine. The thermodynamic parameters of complexation between nanocluster polyoxometalate {Mo₇₂Fe₃₀}, promising as a means of targeted drug delivery, and a cytostatic agent – doxorubicin, widely used in clinical practice, were studied. The interaction of doxorubicin with {Mo₇₂Fe₃₀} was accompanied by an exothermic effect, which indicates an energetically favorable formation of the complex. The kinetics of the release of doxorubicin from the complex in a buffer solution with a pH corresponding to the pH value of blood was studied by fluorescence spectroscopy. The rate constants of destruction processes in the complex, accompanied by the release of doxorubicin, and further complexation of the released doxorubicin with decay products were determined. In the future, it is possible to slow down the release of doxorubicin by stabilizing the {Mo₇₂Fe₃₀}, for example, when it is associated with albumin.
Keywords: Nanocluster polyoxometalates, doxorubicin, complexation, targeted delivery, nanoparticles, rate constant, thermodynamic parameters.

Klychkov N.A., Simakov V.V., Sinev I.V., Timoshenko D.A.
Multiparametric recognition of organic vapors by using a gas sensor based on a nanostructured tin dioxide film – page 852
Abstract: The influence of organic vapors (isopropanol, ethanol, and acetone) with different concentrations in air on a response gas sensor based on nanostructured tin dioxide films synthesized by the sol-gel method was studied. It was found experimentally that inject of the gas mixtures containing organic vapors into measure chamber results to an increase of the conductivity of nanostructured tin dioxide films. In the area of high concentrations (more than 50% of saturated vapor), the concentration dependence of conductivity trends to saturation. The recognizing possibility of species gas admixture by using statistical processing of response only single sensor at different analyzed gas mixture concentrations is validated. The surface donor level of gas-reducing relative to acceptor level oxygen and desorption heat of gas particle were determined. A new method based multiparametric recognition gas mixtures is proposed based on using concentration-independent physical and chemical parameters of analyzed gases as classification properties. It is shown that proposed multiparametric recognition method has higher reliability in comparison with standard methods based on the analysis gas sensor response.
Keywords: gas sensor, sol-gel method, signals preprocessing, adsorption center parameters, multiparametric recognition of gas mixtures.

Krut’ko V.K., Doroshenko A.E., Musskaya O.N., Rabchynski S.M., Kulak A.I.
Apatites formation on electrodeposited calcium phosphates in the Ca(NO₃)₂ / NH₄H₂PO₄ and CаCO₃ / Ca(H₂PO₄)₂ systems – page 860
Abstract: Calcium phosphate coatings on titanium plates were obtained by electrochemical deposition at room temperature in a two-electrode cell at a constant current density of 30 mA/sm2 and a deposition time of 10 min, and brushite coatings from Ca(NO₃)₂/NH₄H₂PO₄ system at pH = 4, and composite (brushite/calcite/apatite) coatings from the CaCO₃/Ca(H2PO₄)₂ system at pH = 5. The apatite-forming ability (bioactivity) was determined by soaking both types of calcium phosphate coatings in a model SBF solution during month. The newly formed amorphized apatite layer after heat treatment at 800 °С crystallized into β –tricalcium phosphate/hydroxyapatite on brushite coatings and hydroxyapatite on composite coatings due to the presence of calcite, whose carbonate ions initiate formation of hydroxyapatite, as well as apatite nanoparticles in the initial coating. The obtained calcium phosphate coatings are promising as biocoatings capable to increase osseointegration of metal implants.
Keywords: calcium phosphate coatings, brushite, calcite, SBF model solution, apatite, hydroxyapatite.

Krut’ko V.K., Maslova L.Yu., Musskaya O.N., Safronova T.V., Kulak A.I.
Modification of calcium phosphate foam ceramics with bioapatite in SBF solution – page 870
Abstract: The multiphase calcium phosphate foam ceramics, represented by β -tricalcium phosphate ( 65%) and β -calcium pyrophosphate ( 25 %),including hydroxyapatite (5 %) and α -tricalcium phosphate (5 %), with 60–64 % porosity and a through architecture of polyurethane foam was obtained. The application of a layer of hydroxyapatite led to an increase in the content of hydroxyapatite to 25 %, α -tricalcium phosphate to 40%, and an increase in static strength to 0,03 MPa with a decrease in porosity to 49%. The application of the second layer of hydroxyapatite promoted an increase in the content of hydroxyapatite to 40%, the static strength reached 0,05 MPa at a porosity 40 %. The bioapatite formation in the shape of «foam spheres» with a size from 2 to 10 μm occurred in the process of modifying all types of foam ceramics in a SBF solution during 21 – 28 days. The modified calcium phosphate foam ceramics enriched with α -tricalcium phosphate and hydroxyapatite, was characterized by the maximum static strength 0,08 MPa at a porosity 38%.
Keywords: calcium phosphate foam ceramics, hydroxyapatite, polyurethane foam, tricalcium phosphate, SBF (Simulated body fluid), bioapatite.

Kryukov T.V., Feofanova M.A., Skobin M.I., Ivanova A.I.
Synthesis and physicochemical study of the cerium and cefazolin metal complex – page 881
Abstract: In this work, a team of authors obtained and isolated in solid form a metal complex compound by the interaction of aqueous solutions of trivalent cerium chloride and sodium salt of cefazolin. Its elemental composition was determined using the X-ray spectral electron probe analysis. The thermal characteristics of this compound, the temperature of its decomposition, the composition and the method of coordination of the inner sphere of this metal complex were clarified by the methods of thermogravimetry, differential scanning calorimetry and IR spectroscopy. Based on the data obtained, the inner sphere of the metal complex contains three molecules of cefazolin and three molecules of inner-sphere water. The composition of the inner sphere corresponds to the formula [CeCzl3(H2O)3]. Taking into account IR spectroscopy data, the authors concluded that the most likely way of coordination of cefazolin to the central ion is through the amide and carboxyl groups.
Keywords: coordination compounds of rare earth elements, cefazolin, cefazolin complexes, cephalosporins.

Malkanduev Yu.A., Kokoevа A.A., Dzhalilov A.T.
Polymerization by interaction α-haloacrylic acids with tertiary amines – page 890
Abstract: The results of spontaneous polymerization of α -chloroacrylic and α -bromoacrylic acids with tertiary amines at a low temperature are presented. As a result of spontaneous polymerization during the interaction of α -halodacrylic acids with tertiary amines, polymers containing quaternary ammonium groups are formed. In order to confirm this assumption, nuclear magnetic resonance and infrared spectroscopic studies of the products of the spontaneous polymerization were carried out. Spontaneous polymerization proceeds, consisting of two stages: the quaternization reaction and the polymerization reaction. The kinetic regularities of the polymerization reaction were studied and it was shown that the quaternization reaction, which is the limiting stage of the spontaneous polymerization process, proceeds according to the S_N2–mechanism. It has described the first attempts to obtain new nanocomposite materials based on synthesized copolymers and modified montmorillonite. Analysis of the literature data shows that the features of the preparation of nanocomposites based on Na⁺–montmorillonite and water-soluble copolymers have not been previously studied.
Keywords: polyelectrolytes, chloroacrylic acid, bromoacrylic acid, spontaneous polymerization, polymerization kinetics, quaternary ammonium salts, composite.

Medyankina I.S., Skachkov V.M., Pasechnik L.A.
Kinetics aspect of hydrochemical fluorination of silicon-containing industrial waste – page 900
Abstract: A method for producing amorphous silica from the enrichment wastes of low-titanium vanadium containing titanomagnetites of JSC «EVRAZ ZSMK» – wet magnetic separation tailings is proposed. The use of a NH₄HF₂ solution makes it possible to practically selectively extract silicon into the solution in the form of ammonium hexafluorosilicate. The extraction of silicon with 1,0–2,5 wt.% NH₄HF₂ solution for 6 hours reached 46 %. The diffusion process of the silicon extraction is described by the kinetic equation   1–(1–α)^1/3=0,0043·exp(–5230 / RT)·τ. Amorphous silica obtained by the sol-gel method from a fluoride silicon-containing solution has a highly developed surface 320 m2/g, the particle size calculated from the average density of «white carbon black» is of 10 nm. The increase in concentration to 20 wt. % NH₄HF₂ leads to the rise of the silicon solubility and of other tailings components, which are unwanted impurities in the final product. In general, it is shown that the hydrochemical leaching of silicon-containing industrial waste – tailings with weak solutions of ammonium hydrofluoride is promising for the synthesis of pure amorphous silica.
Keywords: wet magnetic separation tailings, amorphous silica, ammonium hydrofluoride, fluorination, kinetics of the process.

Nalimova S.S., Shomakhov Z.V., Punegova K.N., Ryabko A.A., Maximov A.I.
Synthesis and study of gas-sensitive nanostructures of the Zn–Sn–O system – page 910
Abstract: Zinc oxide nanorods were synthesized by the hydrothermal method. The obtained samples were processed in an aqueous-alcohol solution of potassium stannate and urea at 170 °C during different times. As a result, Zn–Sn–O nanostructures were obtained. The surface chemical composition of ZnO and Zn–Sn–O was studied using the X-ray photoelectron spectroscopy. Its sensitivity to vapors of isopropyl alcohol (1000 ppm) at 120 °C, 180 °C, 250°C was analyzed. The electron density redistribution during the Zn–Sn–O composite nanostructures formation manifests itself in the chemical shift of the O1s and Zn2p peaks. It confirm the rearrangement of chemical bonds when zinc atoms are replaced by tin ones. It was found that the sensitivity of composite structures to isopropyl alcohol vapors significantly exceeds that of ZnO in the entire temperature range under study. The improvement of gas-sensitive properties is associated with the presence of various types of surface centers in the Zn–Sn–O samples that participate in the adsorption and oxidation of isopropyl alcohol.
Keywords: zinc oxide, zinc stannate, gas sensors, nanorods, X-ray photoelectron spectroscopy.

Rozhentsev D.A., Mansurov R.R., Tkachev N.K., Russkikh O.V., Ostroushko A.A.
Catalytic properties in the heterogeneous Fenton reaction of the surface of nanoporous iron obtained by electrochemical dealoiyng in melted chloride mixtures – page 919
Abstract: The samples of partially oxidized micro- and nanoporous iron obtained by high-temperature dealloing of an iron-manganese alloy in a molten salt were investigated. The data concerning the structure of the samples and the composition of their surface were obtained by electron microscopy; it was found that after washing at room temperature in air the oxide phases of iron were formed as whiskers with a thickness of about 10 nm. During the preparation of the samples a quantitative removal of manganese from the initial alloy was achieved. The catalytic activity of the obtained samples in the heterogeneous Fenton reaction was estimated by oxidation of methyl orange by hydrogen peroxide. The rate of the first stage of the reaction, which was described by the first-order equation, was determined by the most active spent part of the samples, and then the reaction passed into the stationary mode. The nanoporous samples possessed a higher catalytic activity.
Keywords: nanoporous iron, dealloying, iron oxide whiskers, catalytic activity, Fenton reaction.

Kharaev A.M., Bazheva R.Ch.
Study of relaxation transitions in some aromatic polyesters – page 928
Abstract: The spin probe method was used to systematically study the main relaxation transitions of rigid-chain glassy polymers in a wide temperature range using spin probes of different sizes using polysulfone as an example. In the main relaxation region of aromatic polyesters, two inflections were found using the spin probe method. The two inflections found in the temperature dependence of the rotation correlation time are the result of unfreezing of segmental mobility in regions with different packing of segments. It was shown that the high-temperature inflection corresponds to the defrosting of the cooperative-type segmental mobility (α -transition), and the inflection at a lower temperature corresponds to the β -defrosting of the segmental mobility of the local type (the α′-process). To explain the nature of this transition, a theoretical model of the polymer was used, where it is assumed that different levels of supramolecular organization are possible in amorphous polymers, i.e. the existence of more ordered and more densely packed regions, which alternate with looser and less ordered regions. The influence of various factors on the position of the α′-transition on the temperature scale is investigated. The choice of the probe volume on the basis of a strictly substantiated model of its motion made it possible to reveal the relationship between the rotational motion of the probe and the motion of individual segments of the amorphous polymer below the glass transition temperature.
Keywords: polyester, polysulfone, polycarbonate, spin probe method, glass transition temperature, pre-carbonate temperature.

Yasnaya M.A., Blinov A.V., Golik A.B., Maglakelidze D.G., Gvozdenko A.A., Kravtsov A.A., Blinova A.A.
Influence of the polyethylene glycol molecular mass on thermal transitions of nanosized copper oxide – page 937
Abstract: In this work, samples of nanosized copper oxide stabilized with polyethylene glycol of various grades with molecular weights from 200 to 6000 Da were obtained. The crystal structure of the samples was investigated by X-ray diffractometry. As a result of the XRD analysis, it was found that the samples have a monoclinic crystal lattice with space group C2/c . The effect of the molecular weight of the polymer on the size of nanoparticles was studied by the photon correlation spectroscopy method. Analysis of the results showed the presence of one fraction of particles in all samples, the size distribution was monomodal. It was found that the molecular weight of polyethylene glycol has an effect on the CuO particle size in colloidal solutions, while the phase composition and crystallite size remain unchanged. The average hydrodynamic radius of CuO particles in the obtained samples was about 140±40 nm. The smallest hydrodynamic radius of 70±15 nm was observed in a sample of nanosized copper oxide stabilized with polyethylene glycol with a molecular weight of 6000 Da. The effect of stabilizers with different molecular weights on the phase transitions of samples during heat treatment was investigated by the synchronous thermal analysis. As a result of thermal analysis, it was found that the optimum temperature for calcining nanosized CuO powders was 500°C.
Keywords: copper oxide (II), polyethylene glycol, synchronous thermal analysis, XRD, photon correlation spectroscopy.

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Foreword – page 7

1. EXPERIMENTAL STUDIES OF NANOPARTICLES, NANOSYSTEMS, AND NANOMATERIALS – page 8

Bazzal K., Alekseenko N.A., Voropay E.S., Kovalenko M.N., Trinh N.H., Zajogin A.P.
Spectral studies of the processes of aluminum nanopowder formation exposed by short series of twin laser pulses in the air atmosphere – page 8
Abstract: The processes of formation of oxidized nanopowders depending on the number of pulses were studied when double laser pulses with an energy of 52 mJ and an interpulse interval of 10 microseconds were applied to an aluminum target placed in a closed rectangular glass cuvette. It was found that the highest intensity of the Al III ion lines is observed at a small, about 15 pulses, consecutive double pulses in a series. The size of primary particles estimated by high-resolution electron microscopy was mainly 50-60 nm, and the particles were collected in agglomerates.
Keywords: oxidized nanopowders Al, Al2O3, AlO suboxides, pulsed laser sputtering, laser plasma, laser spark spectrometry, multicharged ions, dual laser pulses.

Barabanova E.V., Ospelnikov N.M., Ivanova A.I.
Electrophysical properties of solid solutions NaNb_1-xFe_xO_3-δ (x=0; 0,1; 0,2) – page 16
Abstract: Introduction of dopants is a classic method for modifying properties of perovskite complex oxides of the family of general formula ABO₃. Sodium niobate NaNbO₃ is widely used as a basis for creating solid solutions. The introduction of substitutional cations is carried out at both position A and at position B. Of particular interest is the case when valence of the dopant is greater or less than valence of the initial cation at the site. In this case, a defected structure is formed, which may have unique properties. This work is devoted to study of the electrical properties of sodium niobate ceramics doped with Fe³⁺. The substitution was carried out according to positions of the nibium cations Na⁵⁺. It is shown that such compositions are characterized by a significant increase in electrical conductivity, a decrease in the Curie temperature, and a diffuse of the phase transition.
Keywords: ionic conductivity, cation vacancy, ferroelectric solid solutions, sodium niobate, dielectric permittivity, diffuse phase transition, ferroelectric relaxors.

Blinov A.V., Kravtsov A.A., Raffa V.V., Kramarenko V.N., Krandievsky S.O., Maglakelidze D.G., Blinova A.A.
Influence of synthesis conditions on aggregative stability of Ag alcosols – page 25
Abstract: For the first time, the paper presents the results of investigation the effect of the type of alcoholic medium on the properties of highly concentrated sols of silver nanoparticles. Spectrophotometry revealed the presence of a selective absorption band corresponding to the surface plasmon resonance of silver nanoparticles. Measurement of the zetta potential showed that, regardless of the type of medium, the surface of silver nanoparticles is negatively charged. It was found that the most aggregatively stable particles that retain stability even in concentrated sodium chloride solutions were obtained in isopropyl alcohol and are characterized by the zetta potential equal to -99.8 mV.
Keywords: silver nanoparticles, optical properties, electroacoustic spectroscopy, zeta potential, nanoparticle stability.

Blinov A.V., Maglakelidze D.G., Kravtsov A.A., Blinova A.A., Gvozdenko A.A., Golik A.B., Raffa V.V., Konovalova E.V.
Influence of active acidity of the medium on the stability of MnO₂ nanoparticles – page 33
Abstract: In this work, for the first time the results of studying the microstructure of manganese dioxide nanoparticles stabilized with sulfur-containing amino acids are presented. According to the results of scanning electron microscopy, nanoparticles with a diameter of 15-30 nm were presented in the samples. The optimal mass ratios of precursors were established by means of spectrophotometry, to obtain stable sols of manganese dioxide nanoparticles. The optimal mass ratios were: KMnO₄: methionine – 1:1 and KMnO₄: cysteine – 3:1. Investigation of the effect of the medium active acidity on the stability of manganese dioxide nanoparticles showed that MnO₂ samples obtained with methionine are stable at 4 ≤ pH ≤ 11, and with cysteine – at 5 ≤ pH ≤ 8.
Keywords: active acidity of the medium, manganese dioxide, nanoparticles, spectrophotometry.

Bolshakova N.N., Zaviyalova S.D., Nekrasova G.M., Semenova E.M.
Effects of niobium-doping on the dielectric and switching properties of barium titanate crystals – page 42
Abstract: This paper reports the results of investigations of dielectric properties, switching processes and the domain structure of niobium-containing barium titanate crystals. It was shown that an impurity of niobium Nb⁵⁺, whose ions replace Ti⁴⁺ and change the ionic composition of the lattice, is important for behavior of the domain structure of BaTiO₃:Nb⁵⁺ crystals. At a change in temperature (0,3  K/c^-1) a transformation of the domain structure occurs in the BaTiO₃:Nb⁵⁺ crystals under the influence of the internal thermoelastic stresses ~0,7 MPa and the depolarizing fields ~20  kV/m.
Keywords: BaTiO3, unipolar crystals, polarization switching, ligand.

Dementev P.A., Lapushkin M.N.
Changes in the structure of gold nanoparticles on the tungsten surface caused by heating – page 53
Abstract: The formation of gold nanoparticles on the tungsten surface and the effect of heating on their structure are studied. It was found that the thermal deposition of gold atoms on the tungsten surface at room temperature leads to formation of randomly located nanoparticles. The average area of nanoparticles is 10210 nm². Heating for 30 minutes at a temperature of 600K leads to the fusion of nanoparticles, which is reflected in an increase in the average area of nanoparticles to 19520 nm². Further heating for 30 minutes at temperature 600K did not lead to an increase in the average area of nanoparticles. An analysis of the shape of the nanoparticles showed that they are elongated ellipsoids. Unheated nanoparticles have a semi-major axis of 110 ± 30 nm and eccentricity 1,5 ± 0,4. Heating of gold nanoparticles leads to an increase in the semi-major axis to 200 ± 120 nm and an eccentricity to 1,8 ± 0,6. It is shown that the nanoparticles after heating become a cropped ellipsoid.
Keywords: nanoparticles, atomic force microscopy, surface topography, gold, tungsten.

Efremov V.V., Shcherbina O.B., Palatnikov M.N.
Electric conductivity at room temperature in Li_0,12Na_0,88Ta_0,25Nb_0,75O₃ synthesized at a high pressure – page 61
Abstract: A ferroelectric solid solution Li_0,12Na_0,88Ta_0,25Nb_0,75O₃ with a perovskite structure, synthesized under the high pressure and temperature conditions, has been studied by impedance spectroscopy in the temperature range 290-460 K. The values ​​of static conductivity, the most probable relaxation times as functions of temperature, the activation enthalpy of charge carriers, and the real part of the dielectric constant have been determined. It was found that at room temperature Li_0,12Na_0,88Ta_0,25Nb_0,75O₃ has a high electrical conductivity, close to the superionic one. Possible mechanisms of the discovered phenomenon are discussed.
Keywords: solid solutions, thermobaric synthesis, impedance spectroscopy, electric conductivity, charge carriers activation enthalpy.

Ivanov D.V., Antonov A.S., Semenova E.M., Ivanova A.I., Tretyakov S.A., Sdobnyakov N.Yu.
Obtaining nanosized platinum films with fractal properties – page 73
Abstract: A comprehensive study of the morphology of the relief of nanosized platinum films on the mica surface was carried out using a scanning probe (in the atomic force mode) and tunneling microscopes, as well as an optical interference profilometer. Сharacteristic features of the surface nanorelief of platinum films of various thicknesses, including fractal properties, are described. The values of the fractal dimension were obtained for films of different thicknesses using two alternative methods of investigation at different initial scales of samples: based on the data of an atomic force microscope – D_c = 2,28 ÷ 2,35 and a scanning tunneling microscope – D_c = 2,12 ÷ 2,26. For comparison, experimental data of other authors are presented. Recommendations for development of the technology for «growing» structures with a given surface morphology are proposed.
Keywords: scanning probe microscopy, atomic force microscope mode, scanning tunneling microscopy, nanorelief, roughness parameters, fractal dimension, platinum films.

Ivanov Yu.F., Klopotov A.A., Petrikova E.A., Regina M.E., Tolkachev O.S., Klopotov V.D.
Structural-phase state of silumin of hypereutectic composition irradiated by a pulsed electron beam – page 89
Abstract: Silumin (an alloy of aluminum with silicon) is a cheap industrial alloy with good corrosion resistance, high specific mechanical properties and good casting properties. As a result it has found wide applications in modern industry (aircraft and mechanical engineering, instrument making, shipbuilding, etc.). The aim of this work is to analyze the regularities of transformation of the structure and phase composition of the surface layer of a hypereutectic silumin (Al – 22 wt % Si), subjected to irradiation with an intense pulsed electron beam. It was found that irradiation of silumin with a pulsed electron beam (18 keV, 25 J / cm², 200 μs, 3 pulses, 0,3 s^-1) leads to melting of the surface layer up to 60 μm thick, the high-speed crystallization of which is accompanied by the formation of a submicro-nanocrystalline multiphase structure. It is shown that aluminum (a solid solution based on fcc crystal lattice) forms cells of high-speed crystallization; nanoscale particles of the second phases are located at the cell boundaries. Analysis of three-component state diagrams of the Al-Si-Fe-Cu system (the main elements of the studied silumin) demonstrated the possibility of forming a large number of two- and three-element compounds in the alloy under equilibrium conditions. It has been shown by diffraction electron microscopy that, along with three-element phases, phases based on four and, possibly, more elements are formed in silumin.
Keywords: hypereutectic silumin, pulsed electron beam, elemental and phase composition, defective substructure, equilibrium diagrams.

Ivanova A.I., Semenova E.M., Dunaeva G.G., Ovcharenko S.V., Tretyakov S.A., Zigert A.D.
Influence of defects on magnetic characteristics of ferrite-garnet films – page 103
Abstract: This paper presents a study of the effect of volumetric (bulk) defects associated with the local mechanical damage and thermal laser action on the domain structure and magnetic characteristics of epitaxial bismuth-containing garnet-ferrite Bi : FG magnetic films. It was found that uniaxial Bi : FG films are resistant to bulk defects, the size of which does not exceed the width of the film domains. It is shown that the considered bulk film defects affect the process of the film magnetization, the form of the magnetization curves, the magnitude of the coercive force and the ratio of the displacement field to the coercive force. Effect of femtosecond laser pulses exposure with a power density of 800 J/cm² on the coercivity of film was found. The 4-fold increase of the coercive field near a defect is discovered (from 0,33 Oe to 1,44 Oe).
Keywords: magnetic films, ferrite garnets, bulk defects, domain structure, coercivity.

Karamurzov B.S., Kutuev R.A., Ponegev M.Kh., Sozaev V.A., Shermetov A.Kh., Shokarov A.A.
Wetting angle polytermes for lead-sodium melts on refractory metals – page 113
Abstract: The temperature dependence of the contact angle for Pb – Na melts of different concentrations on Co – Cr, Ni – Cr and stainless steel 25X18H9C2 substrate was studied by the method of a lying drop. Measurements were carried out by a lying drop method in the temperature range from 359 to 800°C in an atmosphere of pure helium grade A. It is shown that the value of the wetting angle decreases with increasing temperature, wetting thresholds are observed.
Keywords: wetting angle polytherms, wetting threshold, Co – Cr, Ni – Cr, 25X18H9C2 substrates.

Kasumov Yu.N., Manukyants A.R., Sozaev V.A., Khubolov B.M.
Phase formation in contact layers during contact melting of copper and aluminum – page 120
Abstract: In this work, an attempt is made to identify the features of the structure of contact layers during the contact melting of copper with aluminum brand AMG-2 (mass composition, %: Mg – 1,8 – 2,8,  Mn – 0,2 –0,6, Cu – 0,1, Zn – 0,2, Fe – 0,4, Si – 0,4, rest – aluminum) and aluminum-lithium alloy (Al – 0,4 wt.% Li). The study of contact melting in the system is important for development of contact-reactive soldering technology, obtaining layered intermetallic composite materials, creating heat sinks for semiconductor devices, modeling dendrite formation. It was established that intermetallic compounds are formed in the contact layers, which affect the brittleness of copper-aluminum compounds and eutectic structures.
Keywords: contact melting, contact interaction, aluminium/copper system, euthetics, phase formation in contact layers.

Kramynin S.P.
The size dependencies of properties of Mo-W alloy of equiatomic composition – page 128
Abstract: Based on the parameters of the Mie–Lennard-Jones pair-wised potential of the interatomic interaction for Mo and W, the potential parameters for an equiatomic Mo – W substitution alloy were calculated. Size dependences for the equation of state, modulus of elasticity, coefficient of thermal expansion, isobaric heat capacity, surface energy and surface energy temperature derivative were obtained. Temperature dependencies of coefficient of thermal expansion  and isobaric heat capacity for macro- and nano-crystals of Mo – W alloy were also obtained.
Keywords: tungsten, molybdenum, nanocrystal, alloy, size dependences, equation of state, surface energy.

Malashenko V.V., Malashenko T.I.
The effect of nanoscale defects on the dynamic yield stress of alloys – page 136
Abstract: The high strain rate deformation of aged alloys containing Guinier-Preston zones is theoretically analyzed. The analytical expression for the contribution of the Guinier–Preston zones to the value of the dynamic yield stress has been obtained. It is shown that the dynamic drag of dislocations by nanoscale defects differs significantly from the drag by point defects.
Keywords: dislocations, Guinier-Preston zones, point defects, nanomaterials, high strain rate deformation, dynamic yield stress.

Palatnikov M.N., Sidorov N.V., Kadetova A.V., Teplyakova N.A., Makarova O.V.
Concentration threshold in LiNbO₃:Tb crystals – page 142
Abstract: A series of lithium niobate crystals doped with terbium was grown. Processes of crystallization and concentration dependences of structural characteristics were studied in LiNbO₃:Tb ([Tb] = 0,1 – 2,89 wt. %) crystals. Comparative studies of the photorefractive properties of crystals LiNbO₃:Tb of various chemical composition are carried out. A concentration threshold was determined in  crystals near [Tb] ~ 2,2 – 2,3 wt. %. Anomalies of physic-chemical, optical and structural characteristics are observed in this area.
Keywords: single crystal, lithium niobate, doping, terbium, structural characteristics, photorefractive properties, concentration threshold.

Semenova E.M., Lyakhova M.B., Ivanov D.V., Kuznetsova Y.V., Karpenkov D.Yu., Ivanova A.I., Karpenkov A.Yu., Sinkevich A.I., Antonov A.S., Sdobnyakov N.Yu.
Effects of low-temperature treatment on magnetic properties of Sm(Co, Cu, Fe)₅ compounds – page 149
Abstract: The results on the micro- and nanostructures and on the magnetic domain structure of Sm(Co_0,45, Cu_0,40, Fe_0,15)₅ compound are presented. It was shown that the sequential high- and low-temperature heat treatments lead to formation of a homogeneous microstructure with some nanoscale compositional heterogeneities. Such a structure provides the coercive field H_cI of up to 32 kOe. The coercivity and remanent magnetization of the samples in the temperature range from 300 to 700 K linearly decrease. It is shown that the nanostructure of the alloy with the highest H_cI corresponds to the fractal dimension D_f-n ~ 2,3.
Keywords: Sm(Co, Cu, Fe)5 , coercivity, nanostructure, domain structure, fractal dimension.

Sigaev A.P., Averin I.A., Karmanov A.A., Pronin I.A., Yakushova N.D.
Study of adsorption properties of nanostructured films based on tin dioxide – page 162
Abstract: The results of theoretical and experimental studies of surface properties of nanostructured films based on tin dioxide using Fourier-transform infrared spectroscopy, ellipsometry and the indicator method of the distribution of adsorption centers are presented. Etching in inductively coupled plasma was used for additional post-processing of nanostructured films in order to activate the adsorption centers.
Keywords: sol-gel technology, films, mixed oxides, IR-Fourier spectroscopy, the adsorption centers, spectrophotometry, indicator method of a distribution of adsorption centers, plasma treatment.

Spivak Yu.M., Castro R.A., Sevryugina M.P., Kuznetsova M.A., Moshnikov V.A.
Dielectric relaxation in POR – Si layers at low frequencies – page 170
Abstract: Macroporous silicon with a mesoporous nanostructured surface layer on its top was obtained by a method of electrochemical anodic etching. The frequency dependences of the dielectric coefficients for porous Si layers were measured in the frequency range 5∙10^-3 < f < 10⁶ Hz at a temperature of 295 K and an applied voltage of 1 V. A maximum of the dielectric loss tangent is revealed, which is most likely due to the predominance of the dipole relaxation mechanism of polarization. The distribution of relaxers over relaxation times has been. An interpretation of the results obtained from the point of view of the structure of the porous layer is proposed.
Keywords: porous silicon, nanostructured layer, impedance, interface, dielectric relaxation, low-frequency dielectric spectroscopy, ion-electron microscopy.

Starodub O.R., Voskresenskii V.M., Sidorov N.V., Palatnikov M.N.
Influence of a doping ion on the processes of defect formation in simulated lithium niobate clusters – page 180
Abstract: An approach developed by us to calculation of clusters in the structure of a lithium niobate crystal based not on unit cells, but on oxygen clusters, makes it possible to prevent disruption of structures at the boundaries of the cluster and to preserve the electroneutrality of the model cluster. An optimal cluster size with a minimum energy and a structure tending to the structure of a congruent lithium niobate crystal, confirming the energy optimality of a congruent crystal, are found. With the introduction of the dopant ion 3+, in all three cases of concentrations, an energy optimum is observed precisely near the congruent ratio Li / Nb. A decrease in energy is also observed after optimization of the model cluster, which is consistent with the data of spectral analysis on the formation of microclusters with local ordering of the structure inside the crystal.
Keywords: lithium niobate, modeling, clusters, vacancy models, sublattice defects, single crystals, ferroelectrics.

Tvardovskiy A.V., Zaytsev D.S., Fomkin A.A.
Change of thermodynamic characteristics of the carbon adsorbent FAS-3 at adsorption of benzene – page 190
Abstract: For the first time, complex studies were carried out on adsorption deformation – sorbostriction of the microporous carbon adsorbent FAS-3 at adsorption of benzene vapors from the flow of carrier gas – nitrogen in non-equilibrium conditions.  Adsorption isotherms of benzene vapors by the microporous carbon adsorbent FAS-3 under equilibrium conditions has been studied. Calculations of changes in the entropy and internal energy of the adsorbent in the adsorption process were performed.
Keywords: adsorption, adsorbent, adsorption deformation of the adsorbent, the dilatometric method of measuring the adsorption deformation of adsorbents, thermodynamics of adsorption deformation of the adsorbent.

Teplyakova N.A., Sidorov N.V., Palatnikov M.N.
Calculation of the point defect concentration of the cation sublattice and hydroxyl groups in lithium niobate crystals of different composition – page 200
Abstract: The IR absorption spectra in the region of stretching vibrations of OH-groups of lithium niobate crystals of stoichiometric and congruent compositions are studied. The results of calculations of the OH-groups concentration, the Li / Nb ratio and the concentration of point defects Nb_Li and V_Li coincide with the literature data. The phase diagram of lithium niobate confirms these results. It is shown that an increase in the number of free protons that contribute to conductivity can lead to reducing the optical damage and higher electrical conductivity and the rate of thermal fixation of holograms.
Keywords: single crystal, lithium niobate, defects, IR absorption spectra, stretching vibrations of OH-group.

Titov R.A., Voskresenskiy V.M., Sidorov N.V., Teplyakova N.A., Palatnikov M.N.
Simulation of structure of LiNbO₃ crystals grown with using of B₂O₃ flux – page 206
Abstract: It is shown that the B³⁺ element  is able to incorporate into the facets of oxygen tetrahedra of LiNbO₃ crystal structure ( [BO₃]^3- group) in a trace amounts (≈10^-4  wt. %). In this case, boron noticeably distorts the anion sublattice of the crystal, changing the lengths of the <O – O> bonds, increasing the ordering of structural units of the cation sublattice. At the same time, boron changes the polarizability of the oxygen-octahedral MeO₆ clusters (Me – Li, Nb) which determines the ferroelectric and nonlinear optical properties of the crystal.
Keywords: single crystal, lithium niobate, boron oxide, infrared absorption, Raman spectroscopy, computer simulation.

Khubolov B.M.
Electric crystallization of thin films of sodium – tungsten bronze – page 213
Abstract: The paper considers the problems of obtaining thin films of sodium-tungsten bronzes of a cubic structure by the method of electrocrystallization. The main parameters of the obtained films are presented. The reflection spectra of the films were recorded for uncolored and colored films. Investigation of the near-surface layer of sodium-tungsten bronze single crystals by protonography and nuclear reactions showed their high structural perfection. The anodic and cathodic polarizations of single crystals lead to a change in the structure of their surface layer. Depletion in sodium of the near-surface layer is present at both cathodic and anodic polarization, and the depletion depth increases with increasing polarization time of the voltage value. Thin films of sodium-tungsten bronzes have been investigated by electron diffraction, and the amorphous structure of freshly deposited films has been established for all substrate temperatures. Annealing with an electron beam leads to crystallization of the films.
Keywords: sodium-tungsten bronze, electrocrystallization, thin film, single crystal, reflection spectra, electrochromic effect, electrochromic indicator.

Shomakhov Z.V., Nalimova S.S., Kalazhokovv Z.Kh., Moshnikov V.A.
Analysis of changes in the surface composition during formation of zinc stannate nanostructures – page 222
Abstract: Zinc stannate nanostructures were synthesized by hydrothermal method, and zinc oxide nanorods were used as starting materials. Formation of multicomponent oxides was studied by using the X-ray photoelectron spectroscopy. It was found that tin ions are gradually embedded in the crystal lattice of zinc oxide nanorods and replaced zinc ions during hydrothermal synthesis with the formation of zinc stannate nanostructures. The study of the synthesis time effect on the surface chemical composition of the prepared samples has shown formation of zinc stannate after 1 hour, that is confirmed by changes in the binding energies of zinc and oxygen. With a longer synthesis, zinc stannate nanostructures collapsed, thus zinc and tin oxides are practically not observed on the sample surface.
Keywords: zinc stannate, nanostructures, hydrothermal synthesis, x-ray photoelectron spectroscopy.

Yasnaya M.A., Blinov A.V., Blinova A.A., Shevchenko I.M., Maglakelidze D.G., Senkova A.O.
Determination of optimal modes for measuring the size of colloidal particles by photon-correlation spectroscopy and acoustic spectroscopy – page 232
Abstract: This paper presents the results of measuring the size of colloidal SiO₂ particles by two methods – photon-correlation spectroscopy of dynamic light scattering and acoustic spectroscopy. Mathematical processing of experimental data using the software of the Photocor-Complex and DT-1202 spectrometers made it possible to obtain of the size distribution histograms for silicon dioxide colloidal particles in a standard sample. For the first time it has been established that the optimal parameters for measuring the size of colloidal SiO₂ particles by the photon-correlation spectroscopy are the substance concentration less than 1 %, the photodetector position angle of 90 degrees and the number of measurements in a cycle of 100 – 150, and for the acoustic spectroscopy – 1 % substance concentration.
Keywords: photon correlation spectroscopy of dynamic light scattering, acoustic spectroscopy, colloidal particles.

2. THE THEORY OF NANOSYSTEMS – page 243

Aref`eva L.P., Shebzukhova I.G.
The influence of surface and interphase characteristics on the behavior of the phase diagram of nanoparticles of the paladium-platinum alloy – page 243
Abstract: The melting and crystallization temperatures have been calculated and the phase diagram of Pd – Pt metal particles of 10 nm in size has been constructed. The surface and interfacial energies, their temperature and size dependences were estimated by a modified electron-statistical method. It was found that the form of the phase diagram for Pd – Pt nanoparticles has significant differences from the diagram of bulk phases, including the melting-crystallization hysteresis.
Keywords: size effects, melting temperature, crystallization temperature, phase diagram, melting-crystallization hysteresis, binary nanoparticles, palladium-platinum system.

Malyshev M.D., Pakhomov P.M., Komarov P.V.
Using of sticky sphere model for qualitative reproduction of basic phase transitions of cysteine-silver solution – page 252
Abstract: In this work, the previously formulated mesoscopic model of a cysteine-silver solution, in which silver mercaptide clusters are considered as hard «sticky» spheres, is implemented on the basis of the LAMMPS software package. The key parameter that has a direct impact on the morphology of the forming aggregates and the behavior of the system depends on the salt concentration. The test calculations show that the constructed model can reproduce the stage of the maturation, the formation of the fibers of the gel-network and the coagulation of the cysteine-silver solution at the mesoscale level.
Keywords: silver mercaptide, hydrogel, supramolecular system, supramonomer, mesoscopic modeling, coarse-grained model.

Myasnichenko V.S., Sdobnyakov N.Yu., Bazulev A.N., Ershov P.M., Davydenkova E.M.
Size dependences of linear expansion and volume elasticity of mono- and bimetallic nanoclusters – page 260
Abstract: A series of molecular dynamics experiments on cooling disordered Au, Cu, Al, Ti metal nanoparticles and Au – Cu, Ti – Al bimetallic nanoalloys using the tight-binding potential have been performed. The size dependences of the temperature coefficient of linear expansion and the elasticity modulus for mono- and bimetallic particles are obtained. In the first approximation, the size dependence of the linear expansion coefficient is inversely proportional to the corresponding dependence for the melting temperature of a nanoparticle, which correlates with an analytical model. Molecular dynamics results predict a more moderate relative increase in the linear expansion coefficient compared to the analytical model. It was found that the modulus of elasticity increases with decreasing the nanoparticle size.
Keywords: bimetallic nanoparticles, molecular dynamics, tight-binding potential, linear expansion coefficient, bulk modulus, size dependence, approximation.

Myasnichenko V.S., Ershov P.M., Bogdanov S.S., Savina K.G., Matrenin P.S., Sdobnyakov N.Yu.
Crystallization of bimetallic nanoparticles: effect of atomic size mismatch and external pressure – page 274
Abstract: In this work, molecular dynamics simulation is carried out of crystallization of bimetallic Co – Au nanoparticles from the melt with various compositions. The effects of the dimensional mismatch between the atomic radii and external pressure on the final configurations cooled up to the temperature 100 K was studied. It was found that the specific potential energy for the bimetallic Co – Au nanoparticle increases with an increase in external pressure. Besides, as the external pressure increases, structural changes occur, namely, the average number of icosahedral atoms inside the cluster changes in a nonlinear character. The dependence of the specific potential energy of bimetallic Co – Au nanoparticles of various compositions on the coefficient of the dimensional mismatch ξ is more complex. The minimum for the gold-enriched composition and equiatomic composition is observed at the values ξ = 1,09 and ξ = 1,15, respectively.
Keywords: bimetallic nanoparticles, molecular dynamics, structural transformation, icosahedron, external pressure, size mismatch.

Pyansin D.V., Pan’kin N.A., Chaldyshkin A.N., Chistyakov N.I.
To the problem of determining the coefficient of thermal expansion of materials – page 284
Abstract: An experimental study and computer modeling in the ANSYS software package of the thermal effect on a metal material was carried out. A decrease in the values of the coefficient of the thermal expansion is noted with an increase in the heating rate of the sample. It is shown that this behavior is due to the presence of the temperature gradient between its central and surface parts. Good agreement of the results of computer simulation with the corresponding experimental data is found. The values of the coefficient of thermal expansion are close to true ones determined at low heating / cooling rates or with long exposure of the sample at the final and initial temperatures. The simulation results in ANSYS can be used to interpret and predict thermal properties of metallic materials.
Keywords: coefficient of thermal expansion, modeling, heating rate, temperature gradient, experiment.

Romanovskii V.I., Kolosov A.Yu., Khort A.A., Myasnichenko V.S., Podbolotov K.B., Savina K.G., Sokolov D.N., Romanovskaia E.V., Sdobnyakov N.Yu.
Features of Cu – Ni nanoparticle synthesis: experiment and computer simulation – page 293
Abstract: Combination of experiment and computer simulation made it possible to study the features of the process of Cu – Ni nanoparticle synthesis. Nanoparticles are synthesized by the method of exothermic combustion in solutions. The X-ray phase analysis of the obtained materials showed that all samples are pure bimetallic nanopowders with a distorted cubic crystal structure of each metal. The Monte-Carlo method in the temperature range from 300 to 6500 K established regularities of the neck formation for two cases of the initial location of copper and nickel nanoparticles: direct contact and relative displacement by 0,2 nm. The possibility of close integration of crystal structures as a Cu and Ni nanoparticles interaction result is shown.
Keywords: Cu-Ni, coalescence, computer simulation, Gupta potential, Monte-Carlo method, solution combustion synthesis.

Samsonov V.M., Talyzin I.V.
To the problem of stability of nanoscale island films and extended films with nanosized thickness – page 310
Abstract: The geometric instability of nanoscale island films is interpreted as a manifestation of the solid state wetting phenomenon, and instability of continuous extended films with nanosized thickness as a consequence of the solid state dewetting. Using molecular dynamics experiment, regularities and mechanisms are investigated of spreading of Pb solid nanoparticles on different Cu faces at a temperature 10 K below the melting temperature of nanoparticles of the chosen size (10 nm). The results obtained in molecular dynamics experiments are compared with experimental data for Pb microparticles of 5 – 10 μm in size. It has been also established that in the same «island – substrate» system both solid state wetting and solid state dewetting phenomena can simultaneously take place.
Keywords: island films, extended films with nanosized thickness, solid state wetting, solid state dewetting, molecular dynamics.

Shebzukhova I.G., Aref`eva L.P.
Estimation of the polarization and dispersion corrections to the surface energy of the faces of metal crystals – page 319
Abstract: On the basis of the electronic statistical method, expressions for the dispersion and polarization corrections to the surface energy of the crystal faces IA of metals at the boundary with vacuum are obtained and their value are calculated. Both corrections are highly anisotropic. The dispersion correction increases the surface energies of the faces (from 3 to 23 %), the polarization correction reduces them by less than 1 %. Taking into account these interactions improves the agreement between the calculated surface energy and the experimental data of the melts.
Keywords: surface energy, dispersion interaction, ion polarization, alkali metals, electronic statistical method.

3. FIRST PRINCIPLES AND ATOMISTIC MODELING – page 326

Belenkov M.E., Chernov V.M.
Ab initio calculations of the crystalline and electronic structure of 5-7 fluorographene varieties – page 326
Abstract: First-principle calculations of the structural and electronic properties of two new polymorphic varieties of fluorographene were performed using the density functional theory method. New layers of fluorographene can be formed during chemical adsorption of fluorine on the surface of 5 – 7 graphene layers. The structure of the layer of the first type is more deformed in comparison with the structure of the second type (deformation parameters Def_T1 = 60,48° and Def_T2 = 31,51°). Sublimation energies and band gaps are 13,85, 14,17 eV/(CF), and 4,09, 3,32 eV for CF – L_5-7 layers of T1, T2 types, respectively
Keywords: graphene, fluorographene, ab initio calculations, crystal structure, electronic properties, polymorphism.

Belov A.N., Turovtsev V.V., Orlov Yu.D.
Measures of the basis efficiency in the internal rotation problem – page 338
Abstract: Definition of the variational limit for the Schrodinger torsion equation solution was considered. Energies of levels and transitions at the variational limits were calculated for different basis sets. With many modeling potentials it was shown that the quantity of reliable calculated levels linearly depends on the number of the basis functions. This number (the number of the maximum reliable state) was recommended as a measure of the basis efficiency. The slope of the straight line for the planar wave basis dependence is approximately equal to 1,03.
Keywords: internal rotation, Schrodinger torsion equation, basis function, basis efficiency, planar waves.

Belyaeva I.N., Kirichenko I.K., Ptashnyi O.D., Chekanova N.N., Yarkho T.A.
Normalization of classical hamiltonian systems with two degrees of freedom – page 348
Abstract: The family of the Hamiltonian systems with two degrees of freedom was investigated. The calculations of the Poincaré sections show that with arbitrary values of the parameters of the Hamilton function, the system is non-integrable and dynamic chaos is realized in it. For the three parameter sets, the system in question was found to be integrable, but shows that in one integrable case on the potential energy surface (PES) there are regions with the negative Gaussian curvature. It was found that in one integrable case for the same values of the parameters, the potential energy surface has a region with the negative Gaussian curvature. At the same time, in the other two cases, the domains with negative Gaussian curvature are not integrable for the corresponding values of the parameters. Thus, the presence of regions with negative Gaussian curvature on the potential energy surface is not enough for the development of the global chaos in the system. The classical normal form for arbitrary parameter values is obtained.
Keywords: Hamiltonian systems, normalization, computer modeling, potential energy surface.

Belyakova R.M., Polukhin V.A.
Hydrogen permeability through tantalum alloys allowed with Nb and W – page 356
Abstract: An analysis of studies of membrane alloys Ta₇₇Nb₂₃ and Ta_94,9W_5,1 was carried out with an estimation of their characteristics – thermal stability, strength – by measuring microhardness, matrix structure – by X-ray analysis, as well as the dynamics of hydrogen – diffusion (theoretically) and permeability (experimentally). The efficiency of the hydrogen separation/purification using the Ta₇₇Nb₂₃ and Ta_94,9W_5,1 alloys was higher than that of palladium, measured under the same test conditions.
Keywords: hydrogen selective membranes, tantalum-based alloy, solubility, absorption, permeability, diffusion, concentration, gas separation, purification, embrittlement, thermal stability, resistance to hydrogen embrittlement.

Vysotsky Yu.B., Kartashynska E.S.
pK_A change of saturated carboxylic acids and amines during their dimerization at the air/water interface. Quantum-chemical approach – page 370
Abstract: A theoretical approach to the pK_A assessment for dimers of saturated carboxylic acids C_nH_2n+1COOH (n = 6 – 16) and amines C_nH_2n+1NH₂ (n = 6 – 16) at the air/water interface is proposed. The model is based on calculation of the formation and dimerization Gibbs energies of the surfactants in neutral and ionized form in the water and gas phases. The calculations are done using semi-empirical quantum-chemical methods РМ3 and РМ6 within the framework of the conductor-like screening model (COSMO). It is shown that the dimer formation with one ionized and one neutral surfactant molecules is the most energetically favorable. The surface pK_A value for surfactant dimers is found to depend on their surfactant chain length.
Keywords: dissociation, aliphatic amines, carboxylic acids, pKA , enthalpy, entropy, dimerization Gibbs energy, semi-empirical methods.

Gafner Yu.Ya., Gafner S.L., Kulikova Yu.A.
Some new results of modeling the processes of the gas-phase synthesis of Cu – Au nanoparticles – page 384
Abstract: Simulation of synthesis of binary Cu – Au nanoclusters from a high-temperature gas medium by the condensation method was carried out by the molecular dynamics method based on the tight-binding potential. The initial configuration consisted of 91124 Cu and Au atoms was located randomly in space with the target chemical composition Cu₃Au, CuAu, Cu₉₀Au₁₀ and Cu₆₀Au₄₀. It was found that in the cases of the stoichiometric chemical composition of the initial gas mixture (CuAu or Cu₃Au), very small clusters with an overwhelming content of gold atoms were observed. It was also shown that many nanoparticles obtained by this synthesis had a five-particle structure. It is assumed that the reason for such an arrangement of atoms in the compounds under study may be the size mismatch of gold and copper atoms, leading to «loosening» of the crystal lattice.
Keywords: nanotechnology, nanopowders, computer simulation, tight-binding potential, nanoparticles, copper, gold.

Gvozdenko A.A., Blinov A.V., Yasnaya M.A., Golik A.B., Raffa V.V., Kramarenko V.N., Maglakelidze D.G., Shevchenko I.M.
Computer quantum-chemical simulation of multicomponent SiO₂ – Me_xO_y systems – page 394
Abstract: For the first time, in this work, the possibility of forming multicomponent SiO₂ – Fe₃O₄, SiO₂ – MnO₂ and SiO₂ – CuO systems by adsorption of a metal oxide layer consisting of nanoparticles of manganese (IV) dioxide, mixed iron oxide or nanoparticles of copper (II) oxide on the surface of SiO₂ microspheres has been shown by means of a computer quantum-chemical simulation. According to the results of the scanning electron microscopy, it was found that formation of a metal oxide layer in the SiO₂ – Fe₃O₄ sample occurred most uniformly among all the presented samples of multicomponent systems. Within the framework of quantum-chemical simulation, it was found that the most energetically favorable and stable was the interaction of SiO₂ with Fe₃O₄ nanoparticles.
Keywords: nanocomposites, multicomponent systems, quantum-chemical simulation, sol-gel method.

Greshnyakov V.A., Belenkov E.A.
Structure and stability of a tetragonal diamond-like layer: first-principle calculations – page 405
Abstract: Using the density functional theory method, a theoretical study of a novel layered DL_4-8 polymorph of diamond, consisting of two polymerized tetragonal graphene L_4-8 layers, was performed. It was established that the new diamond-like layer has a two-dimensional tetragonal lattice with the parameter a = b = 0,3822 nm and a thickness of 0,1599 nm. The calculated surface density and band gap of this layer are 0,109 μg/cm² and 2,63 eV, respectively. The new DL_4-8 layer must be stable up to at least  K. It was also found that the  layer can be obtained by strong uniaxial compression of two graphene L_4-8 layers at a pressure of 29,6 GPa.
Keywords: graphene, diamond-like layer, ab initio calculations, crystal structure, phase transitions.

Zhuravkov M.A., Nagorny Yu.E., Politaev D.N.
Comparative analysis of results of numerical modeling of mechanical behavior of graphene and silicene in the frames of common harmonic field – page 415
Abstract: The article presents the results of application of the general harmonic field model for numerical modeling of mechanical properties of samples of graphene and silicene nanostructures similar in geometric form. A calculation of the stiffness coefficients of the elements for this model was made based on the stiffness of a pair of basic ones through the natural frequencies of oscillations of three-node fragments. Dependencies of elastic modules on linear dimensions for examined samples are given. In both cases, there is an increase in the modulus of longitudinal elasticity with an increase in asymptote with an increase in the length of the sample and a very weak dependence on its width. The coefficient of transverse strain decreases as the width increases. Increasing the length gives graphene an increase in this indicator, and in silicene – its decrease.
Keywords: general harmonic field, graphene, silicene, elastic coefficients, natural frequencies of oscillations, Young’s modulus, Poisson’s coefficient.

Ivanov D.V., Vasilyev S.A., Sdobnyakov N.Yu., Romanovskaia E.V., Anofriev V.A., Koshelev V.A., Antonov A.S.
Simulation of the fractal metal films formation – page 424
Abstract: In this work, molecular dynamics method and the tight binding potential was used to simulate the process of the molecular beam epitaxy in order to determine regularities in the formation of fractal metal films on a solid surface. Copper was used as a substrate, the film was formed from gold atoms. The possibility of formation of fractal structures in an island gold film on the copper surface is shown. Various analytical methods using the Gwyddion software product have used to analyze a range of changes in the fractal dimension under different conditions of molecular dynamics experiment.
Keywords: molecular beam epitaxy, molecular dynamics modeling, tight-binding potential, fractal dimension, gold, copper.

Kotomkin A.V., Rusakova N.P., Turovtsev V.V., Orlov Yu.D.
Electron parameters of the structural isomers of k,k-difluorooctane – page 438
Abstract: The investigation of the electronic structure of the 6,6-difluorine undecane (6,6 – F₂C₁₁H₂₂) and structural isomers of k,k-difluorine octane molecules (k,k – F₂C₈H₁₆, 1 ≤ k ≤ 8, where k is a position of the fluorine atoms in alkyl chain) has been carried out. Within the «quantum theory of atoms in molecules» the transferable or «standard» electron parameters of topological atoms and atomic groups (charge, energy and volume) have been determined. The inductive effect spread from the fluorine and the fluorine-containing fragments (CHF₂ and CF₂) on local environment was explored. The influence of CHF₂ applies to four CH₂ groups along the hydrocarbon chain, the influence of CF₂ applies to two CH₂ groups in both sides along the hydrocarbon chain. Data on changes in electronic parameters depending on the distance from the fluorine atom were obtained. Series of electronegativity of the functional groups has been made up. According to it CF₂ group is a stronger acceptor of electron density, than CHF₂.
Keywords: inductive effect, electronegativity, quantum theory of atoms in molecules, electron density, fluorine alkanes.

Mavrinskii V.V., Belenkov E.A.
Graphyne layers formed on the basis of 5 – 7 graphene layers – page 446
Abstract: The geometrically optimized structure of 43 new polymorphic varieties of L_5-7α graphyne layers modeled on the basis of layers 5 – 7 of graphene has been calculated by the method of MM2 molecular mechanics. It was found that 3 polymorphic varieties of α type and 20 varieties of β and γ types are possible. The γ1 – L_5-7α is the most stable layer since it has the minimal deformation parameter Def = 9,0°. Practical applications of new graphyne polymorphs can be used for molecular sieves or hydrogen adsorbents.
Keywords: graphene, graphyne layers, hybrid carbon compounds, polymorphism, two-dimensional nanostructures, polymorphism, crystal structure.

Polukhin V.A., Sidorov N.I., Belyakova R.M.
Hydrogen permeability of amorphous, nano- and crystalline alloys based on iron and nickel – page 457
Abstract: The kinetics of hydrogen permeability and diffusion in hydrogenated membrane alloys based on Fe and Ni have been investigated, which have functional characteristics, structural strength and thermal stability, and are a promising alternative to expensive palladium alloys. The strength characteristics, thermal stability and resistance to hydrogen embrittlement have been studied. The mechanisms of structuring, diffusion and permeability of hydrogen in crystalline, amorphous, nanocrystalline states are considered. For membrane alloys, a particularly important aspect is the combination in open structures (amorphous and bcc), while for hydrogen accumulation, in addition to transport channels (diffusion and permeability), high-density intermetallic clusters are also required. It is noted that, during long-term operation, due to the appearance of dense cluster configurations of intermediate ordering, which shorten the diffusion channels, the transport of hydrogen through them begins to decrease.
Keywords: membrane alloys, amorphous structure, interatomic bonds, clusters, hydrogenation, glass transition, sorption, diffusion, permeability, intermetallic compounds, hydrides, hydrogen energy, molecular dynamics.

Puitov V.V., Talyzin I.V., Vasilyev S.A., Samsonov V.M.
Generation of initial configurations of metal nanocluster isomers: algorithms and their approbation – page 474
Abstract: Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers.
Keywords: nanoparticles, icosahedrons, decahedrons, cuboctahedrons, generation algorithms, gold nanoclusters, molecular dynamics, thermally induced structural transformations.

Gafner Yu.Ya., Ryzhkova D.A.
Thermal stability of small fcc-magic size silver clusters structure with the initial amorphous configuration – page 486
Abstract: Silver particles smaller than the wavelength of visible light are capable of absorbing light to a large extent due to the  surface plasmon resonance, the frequency and intensity of which depend on the shape and structure of nanoparticles. In other words, control of the structure of Ag nanoclusters, widely used in plasmonics, makes it possible to control the wavelengths of light that they scatter and absorb. This article discusses the issue of thermal stability of small Ag clusters with the number of atoms corresponding to the «magic» numbers of the fcc structure, with the initial amorphous configuration of the clusters. It has been shown that the initial amorphous morphology of particles can significantly change the nature of the structure formation of Ag nanoclusters: the formation of a stable fcc structure is replaced by a transition to Dh- and Ih- configurations.
Keywords: nanoclusters, silver, structure, computer simulation, tight-binding, molecular dynamics, fcc configuration, amorphous morphology.

Ryashentsev D.S., Belenkov E.A.
Investigation of new polymorphic varieties of boron nitride with diamond-like structures – page 493
Abstract: The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN – LA4, BN – LA5, BN – LA6, and BN – LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of  polymorphs varies from 3,020 to 3,452 g/cm³.
Keywords: boron nitride, diamond-like phases, ab initio calculations, crystal structure, electronic properties, polymorphism.

Sdobnyakov N.Yu., Myasnichenko V.S., Savina K.G., Kolosov A.Yu., Veselov A.D., Bazulev A.N., Grigoryev R.E., Sokolov D.N.
Study of internal nanoporous structure and external surface of bimetallic nanoparticles – page 504
Abstract: Exemplifying on two bimetallic nanoparticles Cu – Pt and Au – Ag, the internal structure and external surface has been investigated in the process of dealloying. Equiatomic compositions with the total number of atoms N_tot = 3000 are considered. In the dealloying process half of both the copper and silver atoms were removed. The Monte Carlo method within the Metropolis scheme is used as a simulation method. The interatomic interaction was described by the tight-binding potential. As it was expected, the selective corrosion leads to the fact that the surface layer of the particle is enriched with one of the components atoms. However, the particle core retains the structure of the binary nanoalloy. We also found that as a result of the selective corrosion, a defective structure of the nanoparticle is formed. Accordingly, we assume that it is these defects (mainly vacancies) that lead to the porous structure of larger binary nanoparticles observed in experiments on the dealloying. A change in the specific surface area per unit volume or weight affects the adsorption and catalytic properties, as well as the corrosion resistance of bimetallic nanoparticles.
Keywords: dealloying phenomenon, binary metal nanoparticles, Monte-Carlo method, defect, porosity, nanoalloys.

4. PHYSICAL AND CHEMICAL BASES OF NANOTECHNOLOGIES – page 516

Bazzal K., Alekseenko N.A., Voropay E.S., Kovalenko M.N., Patapovich M.P., Zajogin A.P.
Spectral studies of the Al₂O₃ and AlN nanopowder formation exposed aluminum by a series of twin laser pulses in the air atmosphere – page 516
Abstract: A study of the Al₂O₃ and AlN nanopowder formation under the influence of twin laser pulses with an energy of 52 mJ and between the pulse interval of 10 microseconds on an aluminum target placed in a closed glass rectangular box, depending on the number of pulses. It was found that the highest intensity of the bands of AlO suboxide and AlN molecules is observed at 40 – 50 consecutive double pulses in a series. The size of the primary particles estimated using the high-resolution electron microscopy was mainly 30 – 40 nm, the particles were collected in agglomerates. The possibility of obtaining active forms of aluminum oxides and products of their interaction with oxygen and air nitrogen in a laser plasma deposited on a glass surface is shown by RAMAN methods.
Keywords: oxidized nanopowders Al, Al2O3, AlN, AlO suboxides, pulsed laser sputtering, laser plasma, laser spark spectrometry, multicharged ions, dual laser pulses.

Bogdanova E.A., Skachkov V.M.
Investigation of rheological properties of hydroxyapatite and fluorapatite in colloidal state – page 525
Abstract: The article discusses the possibility of practical application of a suspension of hydroxyapatite and fluorapatite as components of medicines, pharmaceutical compositions, and biomaterials. Their viscosity, density and degree of dispersion were estimated by using the physical and chemical analysis methods. The concentration intervals in which the studied systems have the properties necessary for creating pharmaceutical compositions and biomaterials are determined. The biological activity of apatites largely depends on the degree of dispersion and manifests itself the more, the smaller the size of their particles, and the obtained in this work nanoparticles of hydroxyapatite and fluorapatite in suspensions have a particle size of the order of less than 100 nm, and, consequently, their rheological properties will be most fully manifested.
Keywords: hydroxyapatite, fluorapatite, rheological properties, biomaterials.

Bogdanova E.A., Veretennikova I.A.
Investigation of sintering features of ceramic materials based on hydroxyapatite and its substituted forms – page 535
Abstract: Stoichiometric and fluorsubstituted hydroxyapatite powders with increased sintering activity (the initial compaction temperature is 600 °C) were synthesized by precipitation from solutions. Properties of synthesized powders and ceramics after firing were investigated. It is shown that the introduction of fluoride ions can thermally stabilize the apatite phase to a temperature of 1000 °C, increase the degree of dispersion and the specific surface area, and almost three times increase the microhardness of the material. Comparison of the particle size distribution in synthesized powders and the grain distribution in sintered ceramics confirmed that ceramics inherited the nanostructure of the original powders.
Keywords: hydroxyapatite, fluorsubstituted hydroxyapatite, sintering, bioceramics.

Bolotov A.N., Novikova O.O., Novikov V.V.
Silicone magnetic nanofluids adapted for the conditions of boundary friction – page 546
Abstract: Currently known magnetic lubricant nanofluids have insufficiently good tribological characteristics when operating in the boundary friction mode. An adaptation method is proposed for the boundary friction of magnetic siloxane nanofluids by modifying their composition with chemically active antifriction, antiwear and extreme pressure additives. A number of lubricating compositions of magnetic nanofluids based on polyethylsiloxane PES-5 have been created. Conducted experimental studies have shown that the most significant improvement in the antifriction and antiwear properties of nanofluids is achieved with the introduction of Sovol and 3N2TE chlorine additives into their structure. Adding to the nanofluid the antioxidant additive DF-11, the fluorine-containing additiveEO-1, the metal-plating compound MKF-18 did not lead to a significant improvement in the antifriction properties. It has been established that magnetic nanofluids with modifying additives are comparable in tribological properties with traditional non-magnetic liquid lubricants and are superior to plastic lubricants based on polyethylsiloxane. The developed compositions based on siloxane nanofluids will be in demand for lubrication of rolling and sliding bearings, gears, contact seals, which operate at low and elevated temperatures in a gas environment or in a vacuum. Most successfully, they can be used in vacuum and space technology, for magnetic frictional units, where only one refueling with a limited amount of lubricant is possible.
Keywords: magnetic lubricant nanofluid, boundary friction, wear, lubrication, anti-friction and anti-wear additives.

Bolotov A.N., Novikova O.O.
Mobile magnetometer for rapid test of saturation magnetization of magnetic nanofluids – page 557
Abstract: The work is aimed at creating a magnetometric device for accurate determining the saturation magnetization of magnetic nanofluids and similar properties of functional dispersed materials. The device is based on a magnetometric method with the Hall induction transducers, improved taking into account the peculiarities of the physical and mechanical properties of liquids. The measuring magnetic system of the device is designed in such a way that with the help of permanent magnets it is possible to create a uniform magnetizing field up to (2 ÷ 4) · 10⁵  A/m in a working gap where the cuvette with the studied magnetic nanofluid is installed. Under the cuvette with a magnetic nanofluid in its middle section is a Hall Converter, which serves to measure the strength of the magnetizing magnetic field. The second Hall Converter, designed to measure the magnetic field induction in a substance, is installed in a rectangular groove and is located in the center of the magnetic nanofluid in the cuvette. The relative error of measuring the magnetization on the device did not exceed 2 % for magnetic nanofluids with a magnetization in the range from 10 kA / m to 50 kA/m. The created device can be used for Express measurements in laboratory and industrial conditions and does not require special professional skills. It is shown that the additive component of the instrumental measurement error depends on the values of the residual voltage (nonequipotential EMF), side galvanomagnetic effects and thermo – EMF of the measuring Converter. The multiplicative component is related to the time and temperature instability of the conversion coefficient and the current or voltage supply. The methodic error of the magnetometer is caused by the fact that not a fully closed magnetic circuit is used for measuring the magnetic field induction. It is shown that the device meets international standards for magnetic measurements of soft magnetic materials in terms of their metrological parameters. The device allowed us to determine the magnetization of colloidal systems in magnetic fields of a start paraprocess, individual magnetization of nanoparticles of the dispersed phase, the aggregative stability of colloids in magnetic and gravity fields to estimate the size of the solvation shell of the nanoparticles.
Keywords: magnetic nanofluid, saturation magnetization, Hall converters, magnetic system, measurement error, numerical simulation.

Giniyatullin I.M., Bogdanova E.A., Nefedova K.V.
Development of composite materials based on nanoscale hydroxyapatite reinforced with aluminum and zirconium oxides – page 571
Abstract: The article discusses the possibility of strengthening nanostructured hydroxyapatite obtained by precipitation from a solution by introducing reinforcing additives of aluminum oxide and zirconium oxide. The influence of the amount of the added additive and the annealing temperature on the linear shrinkage, morphology and microhardness of the material was evaluated. It was found that the sample has the maximum strength characteristics, a dense uniform structure with a high degree of crystallinity Ca₁₀(PO₄)₆(OH)₂ – 15%Al₂O₃ – 5%ZrO₂. The composite of this composition is a promising material for further research in order to introduce it into medical practice.
Keywords: hydroxyapatite, composite biomaterials, microhardness.

Davydova A.A., Raksha E.V., Oskolkova O.N., Gnatovskaja V.V., Sukhov P.V., Padun O.M., Glazunova V.A., Burkhovetskij V.V., Volkova G.K., Berestneva Yu.V., Savoskin M.V.
Few-layer graphene particles based on thermally expanded cointercalate of graphite nitrate with acetic and formic acids – page 580
Abstract: Dispersions of graphene nanoparticles were obtained by liquid phase exfoliation of thermally expanded graphite in ethanol as well as tert-butanol via sonication. Initial thermally expanded graphite was obtained by heat treatment in the shock mode of ternary graphite nitrate intercalation compound with formic and acetic acids. Investigation of the graphite nitrate intercalation compound and thermally expanded graphite structural characteristics by X-ray diffraction analysis has been carried out. The microstructure and morphology of the obtained graphene particles were studied by transmission electron microscopy.
Keywords: thermally expanded graphite, few-layer graphene particles, graphite nitrate, cointercalation, X-ray diffraction analysis, transmission electronic microscopy.

Devitskiy O.V., Kravtsov A.A., Pashchenko A.S., Sysoev I.A.
Influence of thermal annealing on the structure and optical properties of thin aluminum nitride films on sapphire – page 591
Abstract: The results of an experimental study of the effect of thermal annealing on the structure, surface morphology and optical properties of thin films of aluminum nitride on sapphire are presented. Thin films of aluminum nitride on sapphire with a thickness of 200 nm were annealed in air and in a nitrogen atmosphere at a residual gas pressure in the vacuum chamber of the ion-beam deposition unit of no less than 100 Pa at a temperature of 850 °C. It was found that thermal annealing of aluminum nitride films on sapphire in a nitrogen atmosphere leads to a decrease in the root mean square roughness of the films to 0,8 nm, an increase in the transmittance in the wavelength range of 300 ‑ 1100 nm up to 96 %, and an increase in the stoichiometry of the films. It is shown that for aluminum nitride films annealed in air on sapphire, aluminum nitride is oxidized to form amorphous aluminum oxide at a temperature of 850 °C. The results of energy dispersive analysis showed the complete absence of nitrogen on the surface of these films. A decrease in the transmittance over the entire wavelength range for films AlN annealed in air makes them unsuitable for use in optoelectronics. The surface morphology of these films is an array of pointed formations with a maximum height 190,7 nm and an arithmetic mean surface roughness 3,7 nm.
Keywords: aluminum nitride, ion-beam deposition, thermal annealing, nanoheterostructures, sapphire, optical properties, energy dispersive analysis.

Zernitsa D.A., Shepelevich V.G.
The structure formation of rapidly solidified foil of the eutectic alloy Sn – 8,8 wt. % Zn – page 601
Abstract: The results are presenred of a study of the microstructure of rapidly solidified foil of the eutectic alloy Sn – 8,8 wt.% Zn A and B surfaces, microstructure parameters are determined. The texture of the precipitates of tin and zinc solid solutions in the foil was studied, and the pole densities of the diffraction lines of these phases are presented. The effect is studied of ultrafast cooling on the distribution of misorientation angles of neighboring and randomly selected grains for surface foil layers in contact with surfaces A and B.
Keywords: rapidly solidification, Sn – Zn alloy, eutectic, microstructure, texture, spinodal decomposition, disorientation, twinning.

Izmailov V.V., Novoselova M.V.
Some statistical distributions, which describe the nanotopography of technical surfaces – page 609
Abstract: The nanotopography of engineering surfaces of machine parts made of high alloy heat-treated steel and electric silver after finishing mechanical treatment was studied.  The probability density functions of the nanotopography parameters – the heights of peaks and the radii of curvature of their vertices – were experimentally determined. These parameters are necessary for theoretical description of processes of the contact interaction of engineering surfaces (exemplifying on surfaces of silver and steel). It is established that the distributions of the above mentioned nanoroughness parameters are essentially asymmetrical and are far from normal ones. It has been proved that for the studied surfaces the probability densities of the above mentioned nanoroughness parameters are adequately described by the beta-distribution. The validity of this conclusion is confirmed by the fitting criteria such as χ² (K. Pearson’s criterion) and Romanovsky’s criterion.
Keywords: surface, nanotopography, parameters, probability density, beta-distribution, fitting criteria.

Kravtsov A.A., Devitskiy O.V., Kuleshov D.S., Pashchenko A.S.
The microstructure of polymer functional coatings with silver nanoparticles for solar cells – page 617
Abstract: Within the framework of this study, functional polymer coatings with silver nanoparticles were obtained on the surface of silicon solar cells. The size of the nanoparticles used to create the coatings was ~100 nm. For the first time, the microstructure of the obtained coatings was investigated by scanning electron microscopy. It was shown that nanoparticles have a sufficiently high and uniform distribution density in the coating. In the coatings obtained using the drying method, that there are single defects in the form of the absence of a film. These defects are presumably due to differences in microrelief on the surface of solar cells and can be eliminated by reapplying the film. Experimental studies of the quantum yield of photoconverters have shown that functional coatings based on polymers with silver nanoparticles can significantly improve the characteristics of silicon solar cells.
Keywords: olar cells, silver nanoparticles, functional coatings, microstructure, polyvinyl butyral, morphology, plasmon resonance, efficiency increase, quantum yield.

Malinskiy T.V., Mikolutskiy S.I., Rogalin V.E., Khomich Yu.V., Yamshchikov V.A., Kaplunov I.A., Ivanova A.I.
Modification of silicon surface under influence of radiation of a nanosecond ultraviolet laser – page 628
Abstract: The effect of radiation of a nanosecond ultraviolet laser (λ = 355 nm, pulse duration 10 ns, pulse energy up to 8 mJ, pulse repetition rate – up to 100 Hz) on a silicon single crystal has been investigated by methods of the optical profilometry and scanning electron microscopy. At an energy density of ≥ 1,2 J/сm², formation of the plasma torch and crater was observed. At an energy density of ≥ 0,2 J/сm², pockets of microbreakdown appeared on processing defects, and traces of uncontrolled surface uplift were recorded. Irradiation with a scanning laser beam at an energy density of 0,2 J/сm² forms microcraters on a surface with a size of several microns. With an increase in the energy density, the size of the microbreakdowns increased, and at an energy density ≥ 0,7 J/сm², the impact of the scanning beam forms a continuous damage zone.
Keywords: laser impact, silicon single crystal, UV laser, nanosecond pulse, micro- and nanomodification of the surface, plastic deformation.

Malkanduev Yu.A., Kokoevа A.A.
Investigation of optical properties of water-soluble electrolytes based on α-amino acids – page 637
Abstract: It is known from literature that L-amino acids, in addition to glycine, are optically active substances and have the ability to rotate the polarization plane of a polarized light beam passing through it to the left side. The paper presents the synthesis and radical polymerization of water-soluble polyelectrolytes based on L-valine and L-leucine. This paper describes a method for obtaining new nanocompositional materials based on synthesized polymers and modified montmorillonite. The optically active properties were investigated and the value of the specific rotation of the polarization plane for the alkylated amino acid – N,N-diallylvaline and N,N-diallylleucine was determined.
Keywords: amino acids, radical polymerization, alkylation of amino acids, nanocomposites, modified clay, optical activity, specific rotation of the polarization plane, rotation angle.

Malyshkina O.V., Ivanova A.I., Patsuev K.V.
Effect of the synthesis temperature on the structure of sodium-lithium niobate ceramics – page 644
Abstract: The authors synthesized samples and studied the structure of piezoelectric ceramics based on sodium and lithium niobates (Li_0,1Na_0,9)NbO₃ with various technologies for the synthesis of sodium niobate material. A comparative study of the structure and dielectric properties of the obtained samples was carried out.. A significant dependence of grain formation during sintering of the samples on the synthesis temperature of the NaNbO₃ composition is shown. It was found that the temperature of the phase transition strongly depends on the temperature of the first synthesis of the sodium niobate (T_max ~ 375 °С if the first synthesis temperature was 650 °С; T_max = 425 °С if the first synthesis temperature is 700 °С).
Keywords: piezoelectric ceramics, lead-free materials, grain structure.

Malyshkina O.V., Ivanova A.I., Karelina K.S., Petrov R.A.
Structure features of barium and calcium titanate ceramics – page 652
Abstract: Samples of ceramics based on barium titanate and calcium titanate were obtained and studied. We have analyzed the elemental composition of the obtained composite. It is shown that calcium-barium titanate Ba_1-xCa_xTiO₃ solid solution contains calcium with x < 0,3. In ceramic samples with x ≥ 0,3, an excess of CaTiO₃ was recrystallized in individual grains. An increase in the concentration of calcium leads to both a decrease in the size of the samples and a decrease in its density. An increase in the grain size (by several times) of the BaTiO₃ ceramics in comparison with the CaTiO₃ ceramics leads to a corresponding increase in the microhardness of the samples.
Keywords: barium titanate piezoelectric ceramics, lead-free materials, grain structure.

Mustafaev G.A., Mustafaev A.G., Panchenko V.A., Cherkesova N.V.
Development of a logical element based on polyphenylene molecules – page 662
Abstract: The high energy consumption of integrated electronics products and expensive methods of their production makes scaling silicon semiconductor devices to sizes less than 50 nm a difficult technological and design task. Recently, significant advances have been made in the development and research of molecular electronics products: molecular wires, molecular diodes made from individual molecules. Good results also obtained in the technology of forming a reliable electrical contact with electrically conductive molecules. Advances in nanoelectronics make it possible to develop more complex molecular electronic structures such as digital logic circuits. In this work, a quantum-chemical simulation of a molecule performing the function of a logical element is carried out, the equilibrium spatial configuration of the molecule is optimized, the design is developed and the topology of the layers for fabricating a substrate for mounting a molecule and creating external interfaces is developed. The obtained results demonstrate the promise of organic electronics as an alternative to silicon semiconductor materials in the development of integrated circuits.
Keywords: modeling, molecular electronics, logic element, nanoelectronics, molecular diode, digital logic, functional electronics.

Pan’kin N.A., Sigachev A.F., Mishkin V.P.
Investigation of pressing diagrams during molding a mixture of copper powders and silicon carbide – page 672
Abstract: A study of a mixture of copper and silicon carbide powders after one-sided cold forming in a closed mold was carried out by the next methods: scanning electron microscopy, hydrostatic weighing and analysis of pressing diagrams. The main stages of molding, their boundaries and characteristic processes occurring at each of them are identified. It was found that at least three areas can be distinguished in the molding diagram. It is shown that their boundaries (in terms of pressure) are determined by the mechanical properties of the materials of the used powders and the processes of redistribution / packing of structural elements and their elastic / inelastic deformation.
Keywords: copper, silicon carbide, pressing diagram, density, ultimate pressure, particle shape, forming mechanism.

Pasechnik L.A., Bibanaeva S.A., Medyankina I.S., Yatsenko S.P.
Mechanism and kinetics of neutralization of copper-containing solutions with modified red slurries of alumina production – page 681
Abstract: Methods for modification red mud (RM) by treatment with hydrochloric acid and by carbonization to obtain sorption materials for extracting metals from acidic solutions are proposed. Modification of the RM by carbonation increases the area and volume of pores in the carbonized red mud (CRM), that leads to a higher sorption capacity up to 246 mg/g with simultaneously neutralization of the copper solution from 1,5 to 4,5 pH. The acid treatment leads to less positive effects on the extraction of copper. The sorption kinetics is described by both pseudo-first-order (R² > 0,96) and pseudo-second-order (R² > 0,98) equations, which determine the equivalent contributions to the overall speed of the process of the mass transfer and the ion interaction stages. A mechanism was studied and it was found that surface diffusion processes at the «solid-liquid» interface turn into the mass transfer of Cu²⁺ ions and chemical interaction with functional groups on the surface and inside the particles of modified muds. For the initial mud, these processes are almost equivalent. Desorption of copper with water and a solution of ethylenediaminetetraacetic acid (EDTA) has shown that the strength of bonds in the structure of CRM–Cu  and the stability of surface triple complexes Cu–EDTA–CRM are higher than for Cu–EDTA–RM. The potential have been demonstrated of creating sorption materials by used industrial waste, in particular alkaline red slurries, and their applications for the absorption of toxic metals from acidic wastewater for mutual neutralization and utilization of industrial waste from metallurgical industries – solid, gaseous and liquid.
Keywords: red mud, surface modification, acid treatment, carbonation, sorption, desorption, copper(II) ions.

Pereverzev D.I., Bogdanova E.A., Nefedova K.V.
Creating biocomposites based on nano-sized hydroxyapatite doped with zirconium oxide and calcium fluoride – page 697
Abstract: The article discusses the possibility of strengthening nanostructured hydroxyapatite (HAP) obtained by precipitation from a solution by introducing zirconium oxide and calcium fluoride. The influence of qualitative and quantitative composition on sintering processes and strength characteristics of investigated samples has been shown. It was found experimentally that the sample has the maximum strength characteristics and constant composition Ca₁₀(PO₄)₆(OH)₂ – 15%CaF₂ – 5%ZrO₂. The composite has a dense uniform structure with a high degree of crystallinity and is a promising material for further research in order to introduce it into medical practice.
Keywords: hydroxyapatite, composite biomaterials, microhardness.

Sverdlik G.I., Ataeva A.Yu., Ataev A.A.
Procedure for determining hydraulic jet barbotter resistance for collecting fine dust – page 706
Abstract: North Caucasian Institute of Mining and Metallurgy (State Technological University) has developed a design of a jet bubbler which is based on the patented design of the device main unit – a distribution plate, which allows to implement a foam mode in the bubbler. This dust collector allows you to capture small dust particles (<1 microns), including nanoparticles, that are not captured in bag filters. The article presents a method for calculating the hydraulic resistance of the bubbler, which is required for use, when selecting a fan for the process of dust collection in the bubbler. The hydraulic resistance of the bubbler is defined as the sum of the components: the static pressure of the liquid layer, the capillary drop in the zone of bubbles formation and the resistances of distribution plate parts. The developed method was used in the design of a process line for cleaning gases from pulverized ascents of waelz kiln of zinc production containing nanoparticles.
Keywords: hydraulic resistance, bubbler, bubbles, nanoparticles, capillary drop, surface tension.

Sinev I.V., Klychkov N.A., Timoshenko D.A., Simakov V.V.
Illumination effect on recognition ability of multisensor microsystems based on tin oxide nanowhiskers – page 713
Abstract: Using standard methods of data classification, the possibility of recognizing gas mixtures using a multisensor microsystem with a gas-sensitive layer based on whisker nanocrystals is shown. The statistical analysis of the experimental results showed that the illumination of a gas-sensitive layer of tin dioxide with a LED in the ultraviolet range significant increases the median Euclidean-Mahalanobis distance between the classes (recognition ability) of various gas samples compared to the results of measurements in the dark. Suggested that the increase in the recognition ability of a multisensor microsystem is associated with the selective effect of illumination on surface chemical reactions of oxygen species and particles of analyzed gases.
Keywords: tin dioxide, nanowhiskers, multisensor microsystems, ultraviolet illumination, recognition of gas mixtures.

Skachkov V.M., Pasechnik L.A., Yatsenko S.P.
Study of properties of diffusion-hardening composite solder GaSn – CuSn – Mo – page 722
Abstract: The article discusses the possibility of regulating the properties of a diffusion-hardening solder based on a low-melting gallium-tin alloy and a solid component consisting of a copper-tin alloy powder by introducing an inert metal molybdenum powder and heat treatment. The microhardness and thermal stability of composite diffusion-hardening solders were evaluated. It is shown that repeated heat treatment at high temperatures contributes to the transition of the solder to an equilibrium state, with a sharp increase in hardness, almost by an order of magnitude. It is confirmed that inert fillers reduce the mechanical strength relative to the initial diffusion-hardening solder, even those that are well wetted with gallium, but there is a certain range containing a certain amount of the inert component, for molybdenum powder it is 15%, at which the microhardness of the composite solder reaches the maximum.
Keywords: composite diffusion-hardening solders, structure, properties, microhardness, differential thermal analysis.

Timoshenko D.A., Sinev I.V., Simakov V.V.
Design of gas sensor based on tin oxide nanowhiskers – page 731
Abstract: Tin dioxide nanowhiskers were grown by the vapor deposition. The effect of technological parameters on the morphology of the grown nanostructures was investigated. It is shown that an increase in the partial pressure of oxygen in the range from 0,06 mbar to 9,3 mbar and the temperature of the deposition zone in the range from 940°C to 995°C leads to an increase in the diameter of the formed nanocrystals. Experimentally it was shown that the average diameter of nanowhiskers varied from 80 nm to 250 nm. A gas sensor was formed with an active layer, based on the nanocrystals, sensitive to acetone vapor. The value of the gas sensitivity and the characteristic times of the sensor are sufficient for practical use in gas analyzers and systems for recognizing gas mixtures and odors.
Keywords: nanowhiskers, tin dioxide, physical vapor deposition, gas sensor, gas sensitivity.

Khubolov B.M.
Electrochemical synthesis of tungsten oxide bronze powders – page 738
Abstract: Chemical analysis established that during electrochemical reduction in M2WO4 – WO3 (M – Li, Na, K, Cs, Tl) melts, tungsten oxide bronzes of various compositions and structures are formed. The dependence of the change in the equilibrium potentials of cathode products on the temperature and composition of the melt has been studied. It was found that with an increase in the content of alkali metal in tungsten melts, the number of crystal nuclei decreases. A decrease in the melt temperature and an increase in the cathode current density also lead to a decrease in the grain size of the cathode deposits, which makes it possible to obtain powders of tungsten oxide bronzes of controlled dispersion.
Keywords: oxide tungsten bronze, powders electrochemical synthesis, electrolytic reduction, molten salts.

Yurov V.M., Makhanov K.M., Portnov V.S.
Nanostructures in the thin layer of coal substance – page 746
Abstract: In the present work, the surface layer of a coal substance is considered, the structure and characteristics of which are different from the bulk structure. This layer has two levels: d(I) equal to 151,5 nm and d(II) ≈ 10 · d equal to 1515 nm for anthracite. For pure metals d(I) is equal 1 – 6 nm, that is 2 orders of magnitude lesser than the surface layer of the coal substance. The thickness of this layer is of the order of 135 nm for the higher C₉₆ fullerenes. All these features of a coal substance, which has a carbon base and is a polymer with a supramolecular structure, lead to the fact that it is the surface layer that determines the physical processes in it associated with the flow of gases and liquids, as well as with the phenomena of the explosion hazard.
Keywords: surface layer, nanostructure, surface energy, atomic volume, size effect, coal substance.

5. NANOCHEMISTRY – page 758

Alekseenko N.A., Kovalenko M.N., Markova L.V., Zajogin A.P.
Processes of formation of nanodisperse Al₂O₃ powders with carbon in a dc electric arc – page 758
Abstract: The nanodisperse Al₂O₃ powders formation with carbon in a DC electric arc under the influence of an arc discharge between an D16T aluminum alloy electrode and a carbon electrode in the air atmosphere are studied. The effect of the arc current on the plasma-arc synthesis of an aluminum-carbon material, a precursor for production of hollow Al₂O₃ nanoparticles, was studied. It is found that with an increase in the arc current from 4 to 14 A, the amount of product increases by almost an order of magnitude, despite competing dissociation processes with an increase in temperature from 5000 to 5500 К.
Keywords: Al2O3 , AlO  suboxides, DC electric arc, arc temperature, temperature of the area of formation of aluminum suboxides.

Alemasova N.V., Sukhova S.R., Kravchenko V.V., Zozulya M.A., Prokofieva L.A., Burkhovetskiy V.V., Savoskin M.V.
Sonication impact on the structure of graphite oxide reduced by thiourea – page 765
Abstract: The sonication impact on the process of the Hummers graphite oxide reduction by thiourea was investigated. It was found that treatment of the graphite oxide with thiourea leads to the partial removing of oxygen-containing and formation of sulfur-containing functional groups on the graphite oxide surface. The low-power ultrasound promotes an increase in the graphite oxide surface functionalization by sulfur. The morphology of the partially reduced and functionalized graphite oxide particles was studied by using the scanning and transmission electron microscopy. It was shown that ultrasound promotes the formation of a hydrogel with a highly developed surface.
Keywords: graphite oxide, reduction, functionalization, thiourea, sonication, structure, scanning electron microscopy, transmission electron microscopy.

Bakhvalova E.S., Nikoshvili L.Zh., Bykov A.V., Sidorov A.I., Kiwi-Minsker L.L.
Influence of the aromatic polymeric matrix type on stability of nanosized palladium catalysts in Suzuki reaction – page 775
Abstract: This work is devoted to the study of the influence of the type of polymeric matrix of hyper-crosslinked polystyrene on activity and stability of palladium catalysts of Suzuki cross-coupling. The use of the hyper-crosslinked polystyrene functionalized with tertiary amino groups was shown to be promising in terms of ensuring of the catalyst stability during recycles, but in order to achieve 100% conversion of aryl halide (4-bromanisole) the use of strong excess of phenylboronic acid and of a base is required. The catalyst based on non-functionalized hyper-crosslinked polystyrene had higher activity and allowed achieving complete conversion of 4-bromanisole during the reaction under mild conditions (70°C, ethanol and water mixture is in the ratio of 5:1 as a solvent) while using 1,5-fold excess of phenylboronic acid. However, strong adsorption of the cross-coupling product in a hydrophobic polymeric matrix was found to be a disadvantage of such a system.
Keywords: Suzuki cross-coupling, palladium, catalyst, nanoparticles, hyper-crosslinked polystyrene.

Bibanaeva S.A., Pasechnik L.A., Skachkov V.M., Surikov V.T., Yatsenko S.P.
Effect of metal additives in hydrochemical processing of diaspore-bemite bauxite on physicochemical properties of reduced muds – page 784
Abstract: The work is devoted to study of the high-temperature hydrochemical decomposition of mineral complexes of diaspore-bemite bauxites by the Bayer method with the extraction of macro-components-aluminum and iron in the presence of metal reducing agents. X-ray phase studies were performed to determine the composition and structure of new compounds in magnetized spent red mud. Based on the results of physical and chemical studies of leaching products, optimal parameters for reducing leaching of bauxite are recommended, aimed at extracting aluminum and synthesizing magnetite. The regularities of the influence of the type of metal reducing agent on the morphology, phase composition, and particle size in the red mud are revealed.
Keywords: bauxite, leaching, Bayer process, iron reduction, red mud, recycling, hematite, magnetite, dispersivity.

Gyrdasova O.I., Pasechnik L.A., Krasil’nikov V.N., Surikov V.T., Kuznetsov M.V.
Sorption and photocatalytic activity of Zn_1-xCu_xO (x = 0,05 and 0,15) to As(III) in an alkaline medium – page 792
Abstract: 1D solid solutions Zn_1-xCu_xO and composites Zn_1-xCu_xO / CuO with spherical morphology of aggregates from formate glycolate complexes Zn_1-xCu_x (HCOO)(OCH₂CH₂O)_1/2 (0 ≤ x ≤ 0,15)  were obtained. All materials have been tested in the reaction of As(III) photooxidation upon exposure to ultraviolet and visible radiation.  It was found that copper is an effective doping impurity in the composition of the solid solution Zn_1-xCu_xO (0 ≤ x ≤ 0,1). Its presence in the shell of the Zn_1-xCu_xO / CuO composite negatively affects the photoactivity of the material up to suppression of photocatalysis in the visible light range. The sorption efficiency of materials for arsenic is also shown, regardless of the composition and morphology of the material. According to x-ray photoelectron spectroscopy data, the surface of the samples after sorption contains arsenic mainly in the form of As(III).
Keywords: zinc oxide, nanoheterostructures, synthesis, precursors, morphology, microstructure, defective structure, dynamics of electronic excitations, photocatalysts.

Ivanov Yu.F., Petrikova E.A., Lykov S.V., Denisova Ju.A., Teresov A.D., Tolkachev O.S.
Structure and properties of the surface layer high chrome austenitic steel, submitted to ion-plasma nitrogen – page 805
Abstract: Ion nitriding is one of the most common methods of surface hardening of parts and tools. The purpose of this work is to identify and analyze the laws governing the transformation of the structure and properties of the surface layer of high-chromium stainless steel subjected to low-temperature nitriding in a low-pressure gas discharge plasma. It was found that the saturation with nitrogen (793 K, 3 hours) of austenitic high-chromium steel 20X23H18 in a low-pressure gas discharge plasma is accompanied by the formation of a plate type structure with alternating plates of austenite and iron nitride in a layer (55 – 60) μm thick (transverse plate sizes do not exceed 10 nm), the microhardness and wear resistance of which exceed the microhardness of the initial state by 6,5 times, wear resistance – more than 400 times.
Keywords: low pressure gas discharge plasma, austenitic steel, phase composition, defective substructure, microhardness, wear resistance.

Kovtun A.I.
Adsorption and dilational rheological properties of chitosan lactate at the liquid-gas interface – page 816
Abstract: The adsorption and dilatational rheological characteristics (the elasticity and viscosity modulus) of chitosan lactate at the liquid-gas interface are investigated by the oscillating drop shape method. The dependences of the dynamic and equilibrium surface tension on the concentration of chitosan lactate in solution have been determined. It was found that the dependences obtained are similar to those for surface-active high-molecular weight compounds. The dependences of the surface elasticity and viscosity of chitosan lactate on the oscillation frequency and concentration have been studied. It has been shown that chitosan lactate is capable of forming elastic adsorption layers with the values of the viscoelastic modulus comparable to that of protein biopolymers.
Keywords: chitosan, surface tension, viscoelastic modulus, elasticity modulus, viscosity modulus, liquid-gas interface.

Korabel M.D., Sinev I.V., Shikunov D.A., Klychkov N.A., Timoshenko D.A., Simakov V.V.
Principles of creating a virtual multi-sensor system for recognition gas mixtures – page 827
Abstract: The concentration dependence of the gas sensitivity of a gas sensor based on a nanostructured tin dioxide film was studied under various operating conditions in a wide range of concentrations of gases of various nature (ammonia, acetone, propanol, and ethanol). It has been experimentally shown that the concentration dependence of the gas sensitivity is power-law, the exponent n is different for different gas samples, and the value of the power-law exponent n depends on the operating mode of the sensor and the chemical nature of the sample being analyzed. The studied phenomenon makes it possible to recognize gas samples containing vapors of different chemical substances. The probability of classification of gas samples of ammonia, acetone, propanol and ethanol by the method of nearest neighbors was more than 95%.
Keywords: tin dioxide, nanostructured films, adsorption on an inhomogeneous surface, recognition of organic vapors.

Kuznetsov Yu.A., Lapushkin M.N.
Electron-stimulated desorption of potassium atoms adsorbed on the surface of gold – page 836
Abstract: An ultrathin intermetallic layer K_xAu_y was created at room temperature by depositing potassium atoms on adsorbed gold layer on the tungsten surface. The processes of electron-stimulated desorption of K atoms from the K_xAu_y surface are investigated. Quasi-resonance peaks are found in the dependence of the ESD yield on the excitation energy at 64 and 82 eV, which correspond to the excitation of the core levels Au 5p_3/2 and Au 5p_1/2. The obtained results indicate the formation K_xAu_y of different stoichiometry: from KAu₈ to KAu. It is shown that the intermetallic compound K_xAu_y created at room temperature is a semiconductor, as it was previously obtained at 1000 K. A model of electron-stimulated desorption of K atoms in the K / K_xAu_y / Au / W system is proposed
Keywords: electron-stimulated desorption, adsorption, alkali metals, gold, intermetallic compounds.

Malkanduev Yu.A., Begieva M.B., Kokoevа A.A., Mikitaev A.K., Dzhalilov A.T.
Chemical transformations of copolymers of acrylic acid α–haloid with N–vinylpyrrolidone – page 845
Abstract: The paper presents results on copolymerization of α-halogens acrylic acid and N-vinylpyrrolidone in the presence of aminating agents at low temperatures in an organic environment. The IR spectra of the obtained copolymers confirm the amination reaction. The dependences of the reduced viscosity of synthesized polymers aqueous solutions were studied and a «polyelectrolyte swelling» was observed. The synthesized aminated polymers form internal complex compounds with divalent metal halides at room temperature. This paper describes the first attempts to obtain new nanocomposite materials based on synthesized copolymers and modified montmorillonite. Analysis of the literature data shows that the features of obtaining nanocomposites based on Na⁺-montmorillonite and water-soluble copolymers have not been studied before.
Keywords: water soluble polyelectrolytes, copolymerization, acrylic acid, N-vinylpyrrolidone, amination, nanocomposites.

Menshikov S.Yu., Belozerova K.A., Ostroushko A.A.
Influence of the nanocluster {Mo₇₂Fe₃₀} polyoxometalate on oxidation of iodide–ions by persulfate – page 853
Abstract: Catalytic properties of the nanocluster iron-molybdenum polyoxometalate {Mo₇₂Fe₃₀} in solutions during the oxidation of iodide ions by persulfate have been studied. Automated installation based on spectrophotometric method of analysis controlled by computer was used. Comparison of literary data and kinetic datа on the oxidation of iodide with persulfate showed that keplerate {Mo₇₂Fe₃₀} is a heterogeneous catalyst. These data allowed to assume a non-radical mechanism for persulfate decomposition on the surface of cluster molecules at the first stage of the potassium iodide oxidation reaction. The value of the effective activation energy of the process indicates the catalytic effect of {Mo₇₂Fe₃₀} at the intermediate stage of the decomposition of the hydrogen peroxide.
Keywords: nanocluster iron-molybdenum polyoxometalate, keplerate, catalytic properties, oxidation of iodide ions, potassium persulfate, hydrogen peroxide..

Musskaya O.N., Krut’ko V.K., Kulak A.I.
Synthesis of magnesium phosphates in a polymeric matrix – page 860
Abstract: The dependence of the phase composition of nanoscale magnesium phosphates (MgNH₄PO₄ · 6H₂O, Mg(H₂PO₄)₂, MgHPO₄ · 3H₂O, Mg₃(PO₄)₂ · 22H₂O) with 13 – 54 nm crystallite size on the conditions of precipitation from aqueous solutions in the presence of the polyvinyl alcohol and its mixture with polyvinylpyrrolidone was studied. In the polymer matrix an additional impurity phase MgOHCl is formed. The presence of medium and disubstituted magnesium phosphates in polymer films of polyvinyl alcohol and polyvinyl alcohol / polyvinylpyrrolidone inhibit their thermal destruction.
Keywords: smagnesium phosphates, struvite, newberite, polyvinyl alcohol, polyvinylpyrrolidone, composite polymer film.

Mustafaev G.A., Mustafaev A.G., Panchenko V.A., Cherkesova N.V.
Method of ionic mixing for silicide layer formation – page 868
Abstract: Ion implantation with recoil ions or ion mixing based on the introduction of the required impurity from the surface layers during the transfer of the kinetic energy of the primary beam to them have great prospects for obtaining structures and compounds with desired properties. In the process of ranging of very large scale integrated circuits, the parasitic resistance of interconnections and the non-ohmic nature of contacts are the limiting factors. Refractory metal silicides are promising materials for use in metallization systems. In this work a study was carried out on the introduction of phosphorus ions into molybdenum-silicon systems. The results obtained demonstrate the possibility of the molybdenum silicide formation at a low temperature using implantation of ions that cause ionic mixing. The developed technology makes it possible to achieve a homogeneous interface between the silicide and silicon with the necessary electrophysical characteristics of metalization and ohmic contacts. Due to the deepening of the interface into the bulk of the semiconductor, the effect of the silicon surface state on parameters of ohmic contacts decreases. As a result their necessary stability and reproducibility are ensured.
Keywords: ion implantation, ohmic contact, metallization, silicide, sputter deposition, heat treatment, integrated circuit.

Simonov Ya.I., Skvortsova Z.N., Traskin V.Yu.
Calcite powder deformation in the presence of aqueous solutions of various composition – page 875
Abstract: The rates of calcite powder compaction under uniaxial stress in CaCO₃ saturated aqueous solutions containing magnesium cations or humate anions have been compared with computed rate estimations. The interplay of calcite solubility, dissolution kinetics, and mass transfer rate of solid matter through the liquid bulk controls the overall process kinetics. A not significant difference between the experimental and calculated datasets (within 20%) confirms the adequacy of the model proposed. The calcite creep rate in magnesium-containing media is limited by the material dissolution stage as a result of the surface dolomitization. The creep hindering by humate anions is likely to be due to the partial surface coverage with adsorbed matter.
Keywords: pressure solution. kinetic and diffusive regime of deformation, solubility, dissolution rate. liquid interlayers, diffusion coefficient.

Tonkushina M.O., Gagarin I.D., Russkikh O.V., Belozerova K.A., Ostroushko A.A.
Destruction of polyoxometalate {Mo₇₂Fe₃₀} as a transport agent in blood simulating media, its stabilization by albumin – page 885
Abstract: The creation and use of the targeted drug delivery systems based on nanocluster polyoxometalate {Mo₇₂Fe₃₀}  implies its destruction in the body, accompanied by the gradual release of the drug. The rate constants of the destruction of pure {Mo₇₂Fe₃₀} and its associate with serum albumin in solutions simulating the blood media (phosphate buffer with pH 7,4 and blood serum of cattle) were determined. The stabilization of polyoxometalate by albumin in model solutions was shown. The ratio of components in the associate {Mo₇₂Fe₃₀}–albumin was determined, it was 1,6 polyoxometalate ions per albumin molecule.
Keywords: polyoxometalate, nanocluster, {Mo72Fe30} , protein corona, targeted delivery, the rate of destruction, the rate constant of the reaction.

6. PERSONALIA – page 893

Malyshkina O.V.
In memory of Rostislav Mikhailovich Grechishkin (1941–2020) – page 893
Abstract: This short communication is dedicated to memory of Rostislav Mikhailovich Grechishkin, an outstanding Soviet and Russian physicist, a specialist in the field of magnetic phenomena, Dr. of physical and mathematical Sciences, Professor of the Applied Physics Department at the Faculty of Physics and Technology of Tver State University, head of a scientific school in magnetoelectronics.
Keywords: magnetism, magnetooptics, ferromagnetic shape memory alloys, domain structure, nanostructured materials, methods and means of magnetic measurements.

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O.G., Ashkhotova I.B. Kinetics of
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Anokhin E.O., Trusov L.A., Vasiliev A.V., Sleptsova A.E., Eliseev A.A., Gorbachev E.A., Kazin P.E.
Surface modification of strontium hexaferrite colloidal nanoparticles by silica coating – page 5
Abstract: We report a technique for producing hard-magnetic strontium hexaferrite colloidal particles with silica-modified surface. Three types of nanomaterials can be obtained by varying the synthesis conditions: «core-shell» particles; silica gels and sols filled with uniformly distributed hexaferrite particles.
Keywords: strontium hexaferrite, magnetic nanoparticles, magnetic fluids, colloids, silica, core-shell, coating.

Antonov A.S., Ivanov D.V., Sorokina I.I., Sdobnyakov N.Yu.
Comparative investigation of the current-voltage characteristics of tunelling contact for nanosized gold and silver films – page 13
Abstract: A comparative investigation of the current-voltage characteristics of the gold and silver film samples with tungsten tip proves that experimental results demonstrate the need for careful analysis of the parameters affecting the tunneling current to receive additional information about the electronic structure of the sample.
Keywords: scanning tunneling microscopy, gold, silver, mica, current-voltage characteristic, the thermal expansion of the tip.

Apekov A.M., Shebzukhova I.G.
Temperature contribution to the interfacial energy of the crystal faces of Sc , α – Ti and α -Co at the boundary with the organic liquids – page 19
Abstract: We developed a modified version of the electron – statistical method of calculation of the temperature contribution to the interfacial energy of the metal on the boundary with non-polar organic liquids. The dependence of the temperature contribution to the interfacial energy of Sc , α-Ti and α-Co metal on the orientation of the crystal and the dielectric permeability of the liquid has been obtained.
Keywords: interfacial energy, temperature contribution, scandium, titanium, cobalt, electron- statistical theory.

Aref`eva L.P., Shebzukhova I.G.
The size and concentrational dependense of the surface energy of thin films of the transitional metal alloys – page 26
Abstract: On the bases of thermodynamic model we have obtained the ratio for the bond energy of alloy crystals. The modified electron-statistical method has reproduced size and concentration dependences of the surface energy of thin films of the transitional metal alloys.
Keywords: surface energy, concentration dependence, thin films.

Ahkubekov A.A., Korotkov P.K., Laypanov M.Z., Manukyants A.R., Ponegev M.Kh., Sozaev V.A.
The rate of contact melting and phase transformation in the pair copper / aluminum of AMG-2 brand system – page 32
Abstract: Studying of the contact melting (CM) in Cu / Al system plays an important role for the development of technology of the contact – reactive soldering. Also the data on CM can be of interest at design of layered intermetallic composite material of the system Cu – Al, by development of heat-dissipating devices, powerful high-frequency diodes and transistors. In the present work an attempt is made to reveal features of the structure of contact layers at contact melting of copper with aluminum of the AMG-2 brand (addition of Mg ~ 2 wet. %, the rest aluminum) and to fix influence of Mg impurity on the time dependence of the thickness of a contact layer for system Cu / Al .
Keywords: contact melting, intermetallics, phase formation, impurity.

Baburkin P.O., Komarov P.V.
Mesoscopic simulation of enzimlike nanostructurs on base of N-vinylcaprolactam and N-vinylimadazole – page 36
Abstract: We present new results of computer simulations of synthesis of block A – AB copolymers. Our model shows that compact and water-soluble globules, which can be used as basis for sinzymes, can be obtained in narrow range of investigated parameters.
Keywords: coarse-grained computer simulation, amphiphilic copolymers, protein-like polymers, enzyme.

Bagov A.M.
Influence of electomigration on the formation of a transient zone in contact of solid bodies at a temperature below the melting point of a low-melting compound – page 41
Abstract: A number of new systems has been increased in which the decrease of the temperature of a phase transition (melting) in the contact of pairs of solid heterogeneous metals (with differing state diagrams) can be observed. The joining of samples has been revealed in all studied systems and takes place in some temporal and temperature ranges specific to each pair of metals. The experiments have been conducted at the presence of electromigration. The passing current helps to identify the mentioned process.
Keywords: contact melting, electromigration, metals, alloys, diffusion, delta Т – effect, metastable contact melting, intermetallics, eutectics.

Barakhtin B.K., Sedletsky R.V.
Nonlinear crystallization kinetics of long chain polymer matrix into high full composites – page 46
Abstract: The polymer matrix composites samples have been investigated. The volume portions filling was ranged from 0,45 to 0,65 . At the density, modulus of elasticity, strength and pitch amorphous coefficient increasing background, the quasi-periodical oscillations for the first time were fixed. Structure investigations with electron scanner and atomic force microscopes were carried out.
Keywords: polymer composite materials, mechanical tests, structure investigations.

Bibanaeva S.A., Skachkov V.M., Latosh B.N., Sabirzyanov N.A.
The synthesis of composites based on powders of aluminium with small additions of barium – page 59
Abstract: The article describes a method of producing a porous material of aluminum powders doped with small additions of barium after treatment with water. Studies of the strength properties, microstructure, specific surface area of the original samples and derived products were performed.
Keywords: aluminium powder, barium, cermet, specific surface, microhardness, scanning microscopy.

Bogdanova E.A., Skachkov V.M., Shirokova A.G., Grigorov I.G., Sabirzyanov N.A.
The effect of thermal annealing on the strength of bioactive coating on the porous titanium – page 64
Abstract: A number of works on creation of biocomposites based on highly porous titanium coated with hydroxyapatite (HAP) was conducted. Features of formation of the surface layer with the combination of the vacuum impregnation method and thermal annealing have been investigated. The effect of the heat treatment on the adhesive properties of the biocoatings is studied.
Keywords: composite biomaterial, bioactive coating, heat treatment, adhesion strength, hydroxyapatite (HAP), porous titanium.

Bolotov A.N., Novikov V.V., Novikova O.O.
Development of modified technology of producing nanostructural magnetic oil – page 69
Abstract: In the present work a technology is discussed of producing magnetic grease oil on the basis of a chlorsiloxane including synthesis from its molecules of the surfactant stabilizing magnetite particles. The obtained oil has high tribotechnical properties during the work in extreme service conditions.
Keywords: nanostructural magnetic oil, friction.

Brylkin Yu.V., Zalogin G.N., Krasilnikov A.V., Rudin N.F.
Synthesis of carbon nanostructures from methane by plasma- chemical method – page 76
Abstract: The possibility of synthesis of carbon nanostructures by plasma-chemical method based on the decomposition of methane in an argon plasma is shown.
Keywords: scanning tunneling microscopy, electron microscopy, RF plasma torch, carbon materials.

Vasiliev A.V., Fedorovskiy A.G., Sycheva A.A., Trusov L.A., Anokhin E.O., Kazin P.E.
Study of phase formation in the system SrO-Fe₂O₃-MoO₃-B₂O₃ – page 82
Abstract: Oxide glasses were obtained by high-speed melt quenching. The glass ceramic samples were prepared by thermal crystallization method in reducing atmosphere. The phase composition and magnetic characteristics of the glass-containing Sr₂FeMoO₃ are investigated.
Keywords: strontium hexaferrite, magnetic nanoparticles, magnetic fluids, colloids, colloidal stability.

Gorbachev E.A., Trusov L.A., Eliseev A.A., Sleptsova A.E., Anokhin E.A., Vasiliev A.V., Kazin P.E.
Synthesis of exchange-coupled composite based on SrFe_10,7Al_1,3O₁₉ / Co core/shell particles – page 88
Abstract: Exchange-coupled core/shell-structured magnetic materials can be potentially used as rare-earth free permanent magnets, but their synthesis presents a challenge. We report a wet chemistry method to synthesize core/shell structured particles consisting of a magnetically hard SrFe_10,7Al_1,3O₁₉ core and a soft Co shell.
Keywords: magnetic materials, composites, hexaferrites, chemical synthesis, nanostructures.

Gribanov E.N., Markov O.I., Khripunov Yu.V.
Quantum-chemical modeling of clusters Bi_(N-n)Sb_n – page 95
Abstract: In the present article the results are presented of quantum-chemical modeling of clusters of bismuth-antimony. Physico-chemical characteristics of the clusters of various compositions are calculated.
Keywords: cluster, bismuth, antimony, the transition semiconductor-semimetal.

Grigorkina G.S., Khubezhov S.A., Tvauri I.V., Ashkhotov O.G., Ashkhotova I.B., Kozirev E.N., Zaashvili V.B., Wilde M., Sekiba D., Ogura S., Fukutani K., Magkoev T.T.
Investigation of interphase boundaries systems Ag / TiO₂, Au / TiO₂, Ag / MoO₃, Au / MoO₃ – page 100
Abstract: The supported metal/oxide systems consisting of Au and Ag metal clusters, deposited on the surface of TiO₂ and MoO₃ in high vacuum, have been studied by means of X-ray photoelectron spectroscopy and X-ray diffraction. The major feature for all the studied systems is the reduction of the oxide at the contact interface by the deposited metal. The minor details differentiating Au and, Ag as well as TiO₂ and MoO₃ are determined by the differences in electronic structure of Au and Ag, TiO₂ and MoO₃ , as well as their transformation at the contact.
Keywords: surface, border, interfacial oxide, metal, vacuum, diffraction, photoelectron spectroscopy, molybdenum, titanium, gold, silver.

Grigorov I.G., Shirokova A.G., Bogdanova E.A., Skachkov V.M., Skachkova O.V., Sabirzyanov N.A.
The study of hydroxyapatite containing biocomposites based on titanium with varying porosity by scanning electron microscopy – page 105
Abstract: The work provides morphological and topographical data of the surface of synthesized biocomposites, with the aim of using them for bone implants obtained by scanning electron microscopy. As a metallic matrix, titanium of different porosity was selected, bioactive coating was formed by various methods from an aqueous suspension of hydroxyapatite. For coated samples 2D- and 3D – surface images were obtained using the Scan Master program.
Keywords: implant, biocomposites, titanium, hydroxyapatite (HAP), 2D – and 3D -images, scanning electron microscopy.

Dikusar E.A., Pushkarchuk A.L., Bezjazychnaja T.V., Soldatov A.G., Kuten S.A.
Quantum chemical modeling of the molecular and electronic structures of the estron-containing bisfullerenol radionuclide cancer fighting agents – page 110
Abstract: DFT-modeling of the molecular and electronic structures of the estron-containing bisfullerenol radionuclide cancer fighting agents has been carried out.
Keywords: DFT-modeling of the electronic structure, estron, bis-fullerenol radionuclide clusters, cancer fighting agents.

Emelyanenko K.A.
Effects of water solubility in alkanes and interface charging on stability of short chain alkane nanofilms on water – page 119
Abstract: Influence of water solubility in alkanes and charging of water/oil interface on the stability of alkane film was studied. Taking into account interactions, caused by charging and polarization of interfaces, as well as dissolution of water molecules inside the film, allows calculating equilibrium film thickness as a function of water concentration. Results indicate significant effects of dissolved water on the film thickness.
Keywords: disjoining pressure, wetting films, stability, image charge forces, Van-der-Waals forces, water solubility in alkanes.

Zamulin I.S., Redel L.V.
Analysis of the possible use of nanoclusters of Pt , Pd and their alloys for recording information – page 128
Abstract: On the basis of a computer simulation the possibility is evaluated of using individual nanoclusters of Pt and Pd as well as Pd – Pt nanoalloy particles as bits of information built on the principle of changing the phase state of the carrier. It is concluded that the most appropriate material to create the memory elements are nanoclusters of alloy Pd – Pt with 10% content of platinum atoms and diameter D≥3,5 nm.
Keywords: computer simulation, molecular dynamics, nanoclusters, platinum, palladium, phase transitions, memory cells.

Ivanov V.I., Ivanova G.D.
Light induced thermodiffusion of nanoparticles – page 135
Abstract: We have analyzed the optical transmittance response of thin cell with liquid containing absorbing nanoparticles in a Gaussian beam field. The transmittance spatial changing is caused by the thermal diffusion phenomenon (Soret effect) which produces the variations of concentration of absorbing nanoparticles.
Keywords: radiation, nanoparticle thermodiffusion, non-linear absorption.

Izmailov V.V., Novoselova M.V.
The influence of surfaces nanotopography on characteristics of solids discrete contact – page 139
Abstract: The influence of nanoscale deviations of real surfaces of engineering devices from theperfect shape (nanoroughness) on real contact area has been considered. The real contact area ensures the electrical charges or heat transport through the contact of solids. It is shown that the neglecting of the nanoroughness in significant overestimation of real contact area.
Keywords: surface, contact, nanoroughness, contact area.

Il`ves V.G., Sokovnin S.Yu., Murzakaev A.M.
Properties of gadolinium doped amorphous silicon dioxide nanopowders, prepared by pulsed electron beam evaporation – page 145
Abstract: Amorphous silicon dioxide nanopowders doped with Gd (specific surface area of 175 to 212 m²/g) were prepared using the pulsed electron beam evaporation of the target presented by mechanical mixtures of amorphous Aerosil 90 (90 m²/g) and Gd₂O₃ powder (REO 99,9% ). The obtained particles are small (less than 10 nm) and of high interparticle porosity and high concentration of gadolinium dopant, that indicates on the possibility of using the prepared nanoparticles SiO2 –Gd2O3 as contrast agents for magnetic resonance imaging.
Keywords: pulsed electron beam, the amorphous-nanocrystalline powders SiO2-Gd2O3.

Karmokov A.M., Molokanov O.A., Shomakhov Z.V.
Electromasstransport in glasses for electronics – page 151
Abstract: The results are presented of the investigation of the influence of heating and isothermal exposure on the electrical conductivity special glasses C87-2, C78-4 (lead-silicate) and C78-5 (borate-barium) which are applied in electronics.
Keywords: borate-barium glass, ionic conductivity, crystalline phase, nanoscale phase, annealing, lead-silicate glass, electromasstransport, electrical conductivity, electrical conductivity activation energy.

Klopotov A.A., Ivanov Yu.F., Vlasov V.A., Potekaev A.I.
Thermodynamic analysis of phase formation in stainless steel treated with a high-intensity pulsed electron beam – page 155
Abstract: A thermodynamic analysis of phase transformations occurring during heat treatment of the alloy Fe-Cr-Ni-C, which is the basis of steel AISI 321, is carried out. The results of the analysis of the elemental and phase composition, the defect substructure of stainless steel caused by the irradiation with a high-intensity pulsed electron beam are presented.
Keywords: stainless steel, phase diagram of state, high-intensity pulsed electron beam, structure, properties.

Knatko M.V., Lapushkin M.N.
Diffusion processes in nanoscale NaAu_y film – page 164
Abstract: Alkali metal diffusion processes were studied in the semiconductor film NaAu_y under the sodium flux modulation conditions deposited on the surface with the following thermal desorption. It is shown that the sodium ion emission in the surface ionization process is determined by a combination of adsorption and diffusion exchanges of Na atoms between surface and volume of the NaAu_y film, as well as by diffusion processes within the film.
Keywords: adsorption, alkali metals, gold, intermetallic, thermal desorption of atoms and ions, surface ionization.

Kolosov A.Yu., Sokolov D.N., Sdobnyakov N.Yu., Komarov P.V., Myasnichenko V.S., Bogdanov S.S., Bogatov A.A.
About assessment of dihedral angle between metal nanoparticles in the coalescence process – page 172
Abstract: The Monte-Carlo simulation of the coalescence of gold, copper and silver nanoparticles of different shapes was carried out. The interaction between nanoparticles was described by the many-body Gupta potential. An algorithm for detection and assessment of the dihedral angle was developed. An assessment of the dihedral angle between metal nanoparticles in the coalescence process was carried out.
Keywords: coalescence, gold nanoparticles, copper nanoparticles, silver nanoparticles, Monte-Carlo method, Gupta interatomic potential, phase transition, neck formation.

Kotomkin A.V., Rusakova N.P., Turovtsev V.V., Orlov Yu.D.
The internal rotation in 1,n – difluorinealkanes – page 180
Abstract: Eight potential functions of the internal rotations around the C – C bonds in molecules 1,n- difluorine alkanes F – (CH₂)_n– F, where 3≤n≤6, were obtained and approximated by Fourier series. The local minima and transition states (TS) have been studied for all the examined compounds. A comparison of the rotation characteristics of studied molecules with same in 1-monofluorine alkanes was performed. The transferability of rotation parameters around C – C bonds has been showed.
Keywords: 1,n- difluorine alkanes, potential function, conformational analysis, internal rotation.

Kochengin A.E., Belenkov E.A.
Electronic structure of new graphene polymorphous types – page 186
Abstract: The structure of new polymorphic types of graphene was obtained as a result of different variants of linking of carbyne chains. Geometrically optimized structure and a number of properties of modelling derived layers were calculated using the density functional theory in the gradient approximation. As a result of calculations, the possibility of the stable existence of fifteen new polymorphic types of graphene were established, composed of carbon atoms in two or three different crystallographic positions. The band gap of eight polymorphs is zero, and for the rest is from 0,13 to 0,59 eV. The energy of sublimation for polymorphs L _4-6-8a, L_4-6-8b,  L_4-6-8c, L_4-6-8e  and L_4-6-8f  was higher than the values of the sublimation energy of main polymorphs of graphene (L_4-8 , L_3-12 and L _4-6-12), but lower than the energy of atomization of hexagonal graphene.
Keywords: graphene, polymorphism, electronic structure, computer modeling.

Krut’ko V.K., Kulak A.I., Musskaya O.N., Ulasevich S.A.
Surface modification of apatite-polymer coatings by ultraviolet radiation – page 195
Abstract: It has been found that ultraviolet radiation can enhance the degree of hydrophilicity of apatite-polymer coatings on the titanium surface, electrochemically deposited in a polyvinyl alcohol medium at a constant current density 10 – 60 mА/sm² and the deposition time of 10 – 30 min.
Keywords: apatite-polymer coatings, polyvinyl alcohol, electrodeposition, ultraviolet radiation, hydrophilicity-hydrophobicity.

Kuzin A.A.
Light induced bubble clusters – page 202
Abstract: The formation of light induced bubble clusters on the liquid surface has been investigated experimentally. Ordered bubble clusters are formed by means of thermocapillary mechanism in a developed convection.
Keywords: mass transport in the binary media, microparticle thermocapillary drift, bubble cluster, light induced convection.

Kuznetsov Yu.A., Lapushkin M.N.
Effect of penetration depth of exciting electrons on the electron-stimulated desorption yield – page 207
Abstract: We have studied the concentration dependences of electron-stimulated desorption (ESD) of Cs , Na , Sm , and Eu atoms upon their adsorption on nonmetallic layers of films grown on W substrate. It has been found that ESD processes occur at the adlayer – nonmetallic substrate interface.  It has been also shown that reducing the ESD yield beyond one monolayer is due to a decrease in the number of exciting ESD electrons reaching the interface.
Keywords: electron-stimulated desorption, adsorption, alkali metals, rare-earth metals, gold, intermetallic compounds.

Larin V.S., Korovushkin V.V., Morchenko A.T., Panina L.V., Kostishyn V.G., Lopatina Yu.A., Salem M.M., Trukhanov A.V.
X-ray and Mössbauer study of amorphous and crystalline ferromagnetic microwires – page 214
Abstract: Study of amorphous ferromagnetic microwires in a glass shell before and after heat treatment under different conditions was performed by X-ray diffraction and Mössbauer spectroscopy. In the initial state, such microwires are of magnetically soft materials and show the effect of magnetic impedance used to create highly sensitive sensors. After procedure of the directional solidification, wires with a high cobalt content have hard magnetic properties and can serve as permanent magnets in devices of Microsystem engineering and other applications. To identify the processes occurring at transformation of the wire substances from amorphous to nano- and/or microcrystalline state, it was studied features of the wire structure.
Keywords: amorphous ferromagnetic microwires, magnetically soft\hard alloys, magnetic impedance, micromagnets. directional solidification, nanocrystalline state, coercivity, magnetic anisotropy.

Logvinovich A.S., Sviridova T.V., Sviridov D.V., Kaparikha A.V.
Self-healing coatings made of metal-matrix nanocomposites comprising lamellar oxides employed as the carriers of functional compounds – page 225
Abstract: The paper results demonstrate the possibility of electrochemical synthesis of nickel-based metal-matrix composites doped by dispersed tungsten oxide which is capable to play role of dispenser of incorporated compounds of different functionality.
Keywords: metal-matrix composites, tungsten trioxide, electrochemical synthesis, electrochemical nickelcoating, benzotriazole, corrosion resistance.

Magomedov M.N.
The dependence of the vacancy concentration from the size and shape of the nanocrystal at different pressures – page 231
Abstract: On the basis of generalized RP-model of the nanocrystal, in which there are vacancies in the lattice and the delocalized (diffusing) atoms, the expression for the Helmholtz free energy and the equation of state for the nanocrystal were obtained. The change in the probability of the vacancy formation and the probability of delocalization of an atom, depending on the size and shape of the nanocrystal at different temperatures and pressures were studied. The calculations are performed for BCC iron.
Keywords: vacancies, self-diffusion, nanocrystal, pressure, iron.

Masloboeva S.M., Palatnikov M.N., Arutjunjan L.G., Ivanenko D.V.
Obtaining and research of microcrystal powders of lithium niobate and tantalate – page 239
Abstract: A method of synthesis of microcrystal single phase high disperse powders of lithium niobate and tantalate with and narrow distribution of particle size was developed. Researches of final and intermediate products were carried out by differential thermal analysis, X-ray analysis, IR-spectroscopy, crystal optics, low-temperature nitrogen adsorption. Powder fractions 1–5μ and 5–10μ were obtained by decantation for different technical applications.
Keywords: lithium niobate (tantalate), niobium (tantalum) hydroxide, lithium acetate and citrate, liquid phase synthesis, annealing, fractioning.

Murtazaev A.K., Ramazanov M.K., Badiev M.K.
Phase transitions in the frustrated Ising model on triangular lattice – page 247
Abstract: Critical properties of an antiferromagnetic Ising model on a triangular lattice with interactions of the next-to-nearest neighbors are investigated by a replica Monte-Carlo method. Using the finite-size scaling theory the static critical exponents of specific heat, ordering parameter, susceptibility, correlation radius as well as the Fisher exponent are calculated.
Keywords: Monte Carlo method, Izing model, phase transition, antiferromagnetic frustration.

Myasnichenko V.S., Kolosov A.Yu., Sdobnyakov N.Yu.
Cellular automata model of the two-dimensional single component and binary nanocrystals growth – page 253
Abstract: This paper describes a discrete model layered growth of nanocrystals and nanoalloys based on mathematical tools of cellular automata. It is shown that with the help of set of simple rules on a hexagonal grid we can simulate various physical characteristics of the self-organizing process, including atomic segregation and vacancies formation.
Keywords: discrete simulation, cellular automata, crystal, ultra-thin film, nanoalloy, spatial self- organization.

Myasnichenko V.S., Kulagin V.V., Sokolov D.N., Sdobnyakov N.Yu., Kirilov L.
Effect of external pressure on the phase transition temperature in bimetallic argentic nanoparticles – page 259
Abstract: In this paper, a series of computer experiments on heating of clusters in the form of a truncated box is made by a molecular dynamics method ( NPT ensemble). Clusters of the stoichiometric compositions AB and A₃B were investigated for Cu-A and Au-Ag bimetallic systems. We used a modified many-body tight-binding potential. It was found that the temperature range of the structural stability for bimetallic nanoparticles (nanoalloys) have combined influence of the following factors: nanoparticle size and initial geometric form, nanoparticle composition, type and degree of atomic ordering, external pressure.
Keywords: external pressure, melting temperature, structural phase transition, bimetallic clusters, «core-shell» structure, silver nanoparticles, molecular dynamics method.

Nagaplezheva R.R., Uyanaeva M.M.
Installation for research on influence of plasma treatment photoelectron emission – page 266
Abstract: The plasma treatment of the surface of sapphire was performed. The composition of the sapphire surface before and after plasma treatment was investigated by X-ray photoelectron spectroscopy (XPS).
Keywords: plasma, photoelectron emission.

Novozhilov N.V., Sdobnyakov N.Yu., Rodin I.D.
On the size dependence of the absorption coefficient of nanoscale film of ethanol on silicon substrate – page 269
Abstract: Using photometric spectroellipsometer «El`f» based on the spectrum analysis of the ellipsometric angles Ψ and Δ , the investigation was performed of the size dependence for the absorption coefficient of ethanol film on silicon substrate.
Keywords: ellipsometry, nanoscale liquid films, absorption coefficient, ethanol, silicon.

Palatnikov M.N., Sandler V.A., Sidorov N.V., Makarova O.V.
Temperature resistance of electromechanic characteristics of Y+42°-cut LiTaO₃ single crystals – page 273
Abstract: The temperature resistance of electromechanic characteristics of Y +42°-cut LiTaO₃ single crystals was investigated by dielectric spectroscopy and research of static and dynamic piezoelectric effect. Clear influence of the thermal history of crystal samples at thermocycling on resonance characteristics (values of resonance and antiresonance frequencies) was revealed.
Keywords: single crystals, lithium tantalate, piezoelectric modulus, electromechanic resonance, residual deformation, anisotropy, thermal history, thermocycling.

Pan’kin N.A.
Study of atom bombardment isomers clusters Ti₇. Molecular dynamics simulation – page 280
Abstract: Molecular dynamics has been performed of synthesis processes and ion bombardment titanium clusters Ti₇ with pentagonal bipyramid structures (space group – D_5h ) and octahedron with an attached one of its faces a tetrahedron ( C_3υ). It is shown that an increase in the synthesis temperature is accompanied by increased frequency of the low-energy D_5h structure. The initial temperature of isomers (up to 300K ) does not affect the interaction of the ion-cluster. The distribution of the particles formed as a result of cluster ion bombardment, according to their size. We construct the energy spectrum and the function for scattering angles for the distribution of ions and atoms and their analysis.
Keywords: cluster, isomers, bombardment, distribution function, space group.

Petrik G.G.
Analysis of molecular models underlying low-parametrical equations of the state: from empirical modifications to physically reasonable models – page 292
Abstract: The paper presents some results of systematic approach to the search of physically reasonable equations of the state (EOS). The main result is that a large group of cubic EOS of VDV- type fits into the scope of the studied molecular model of interacting centers; it allows eliminating their basic disadvantage – poor connection with the micro-level.
Keywords: equation of state, control parameter, interacting centers model, Van der Waals equations of state, intermolecular interaction.

Polukhin V.A., Kurbanova E.D., Belyakova R.M.
The formation of the intermediate order in the metglasses and the long order in nanocrystalline alloys taking in account the character of their bonds and short order changes – page 302
Abstract: Basing on the analysis of the available research data, the short and intermediate order of the structure formations in the amorphous as well as the long order in the nanocrystalline alloys have been revealed for both states of alloys considering with that their structures in corresponding atomic cluster configurations formed not only on the base of icosahedral packing but on the base of helicoid one with fraction symmetry supplying, for the inner structure of nanocrystalline alloys, the mutual coherence of crystalline and non-crystalline coordinations.
Keywords: molecular dynamics, metglass, nanocrystalline alloys, transition metals, Rare Earth elements, clusters, long order, intermediate order, short order.

Repchenkov V.I., Nalichayev A.A., Deshkevich K.P.
Forces in electron-nuclear systems – page 312
Abstract: In present work a mechanism of occurrence returning forces in electron-nuclear systems is described.
Keywords: electron-nuclear systems, equilibrium, returning forces, chemical bonds, atom-atom potentials.

Rusinov P.O., Blednova Zh.M.
Reliability assessment of composition TiNiHf – page 315
Abstract: Based on comprehensive metalophysical researches, new information was obtained aboutthe composition within  the nanoscale surface-modified layer, its structural and mechanical properties. On the basis of experimental data on X-ray analysis of the alloy TiNiHf , the energy consumption, the theoretical strength have been calculated.
Keywords: shape memory effect, mechanical activation, durability, theoretical strength, energy capacity.

Sadovskaya L.Yu., Sviridova T.V., Sviridov D.V.
Photoinduced processes in thin film-photocatalysts based on oxide nanoheterostructures – page 323
Abstract: The possibility of synthesis of hybrid oxide photocatalytic systems with prolonged oxidation activity has been demonstrated by combining nanodispersed titanium particles with redox-active molybdenum trioxide capable to store photoproduced charges.
Keywords: nanodispersed titanium dioxide, photochemistry, molybdenum trioxide, solvothermal synthesis, hybrid oxide photocatalysts, oxidation activity, UV irradiation.

Samsonov V.M., Vasilyev S.A., Bembel A.G., Kartoshkin A.Yu.
On the problem of the phase diagramm for binary metal nanoparticles – page 330
Abstract: The problem of the phase diagram for binary metal nanoparticles is stated and discussed. From this viewpoint, three size ranges of metal nanoparticles are distinguished: small metal nanoparticles less than 1-2 nm in size, for which concepts of the thermodynamic phase and phase transitions seem to fail completely, mesoscopic particles containing from several hundreds to several thousands of atoms and big particles of order of 100 nm in size, for which the size dependence of the surface energy is not principal. As a pattern of phase diagrams for mesoscopic particles, phase diagram for binary Au-Ag particles consisting of 2000 atoms has been obtained using molecular dynamics results and discussed. It has been found that the form of this phase diagram principally differs from that for the corresponding balk phases. The melting-crystallization hysteresis is treated as the main reason of such a divergence.
Keywords: phase diagram, binary nanoparticles Au-Ag, melting-crystallization hysteresis.

Sdobnyakov N.Yu., Samsonov V.M., Bazulev A.N., Novozhilova D.A.
Evaluation of the proportionality coefficient in the Rusanov’s formula for the surface tension using kinetic data on rates of evaporation of nanoparticles and shringkage of vacancy pores – page 337
Abstract: Using experimental data on the evaporation rate of small metal particles (silver, lead) and of the rate of shrinkage of vacancy pores (aluminum), intervals of the reliability are estimated for the proportionality coefficient in Rusanov’s linear dependence σ=Kr between the surface tension σ and the particle radius r . The results obtained are compared to earlier estimations by E.N. Vitol (1992) and other authors.
Keywords: Rusanov`s formula, surface tension, proportionality coefficient, evaporation rate, shrinkage of vacancy pores rate.

Sdobnyakov N.E., Veselov A.D., Ershov P.M., Sokolov D.N., Samsonov V.M., Vasilyev S.A., Myasnichenko V.S.
On size dependences of melting and crystallization entropies of copper nanoparticles – page 345
Abstract: Using molecular dynamics (MD) and Monte Carlo (MC) simulation results on melting and crystallization of copper nanoparticles (temperatures and heats of phase transitions), size dependences of the melting and crystallization entropies were obtained and analyzed. Besides, a theoretical approach to the estimation of size dependence of melting and crystallization entropies was developed. It has been found that the size dependence of the melting entropy is more pronounced than that for the crystallization entropy. The conclusion was confirmed using two alternative methods of computer simulation (MD and MC).
Keywords: size dependence, melting and crystallization entropies, copper nanoparticles.

Simakov S.R., Ivanov V.I.
Relief dynamic holograms in thin layered medium with thermoinduced phase transition – page 354
Abstract: Theoretical analysis of the efficiency of reflective relief hologram in thin media layer was executed. The relief nonlinearity coefficient caused by phase transition in thin media layer is analyzed on the basis of two-dimensional thermal task.
Keywords: dynamic holography, relief holograms, phase transition.

Smirnov A.V., Sinev I.V., Osyko I.D.
Surface modification of polystyrene thin films by radio frequency nitrogen plasma treatment – page 359
Abstract: The effect of treatment by the radio frequency (RF) nitrogen plasma of magnetron discharge on surface modification of polymer thin films was studied. The dependence of surface roughness and wettability on the plasma exposure time was investigated. It was shown that increasing the treatment time in the nitrogen plasma in the range of 0-20 seconds reduces wetting angle from 110° to 69°. Also, it was observed a non-monotonic dependence of the roughness index in the range of 1,54-18,9 nm.
Keywords: plasma treatment, surface modification, polystyrene.

Sokolov D.N., Myasnechenko V.S., Andriychuk A.P., Kulagin V.V., Sdobnyakov N.Yu.
The features of behavior of thermodynamic and structural characteristics of cobalt nanoparticles with «magic» number of atoms – page 363
Abstract: Investigations of thermodynamic and structural characteristics of cobalt nanoclusters in the process of phase transition melting/crystallization with the goal to identify characteristics of their behavior typical for the clusters with the «magic» number of atoms. The melting point of nanoclusters was determined using the temperature dependence of the specific internal energy of nanoclusters.
Keywords: cobalt nanoclusters, phase transition, melting temperature, «magic» numbers.

Teplyakova N.A., Sidorov N.V., Yanichev A.A., Palatnikov M.N., Alyoshina L.A., Kadetova A.V.
Research of structure and optical properties of LiNbO₃:Zn crystals – page 372
Abstract: Structure of LiNbO₃:Zn crystals was shown to be more ordered in concentration range ~ 3,95÷4,54 mol. % ZnO . Rise of dopant concentration to 5,84 mol. % leads to sharp increase of 876 cm^-1 Raman band. This band is connected with changes in B-O-B ( B=Nb, Li , Zn ) bridge. Change of ion contribution to this band explains smooth rise in electro-optical coefficients at 3-7,6 mol. % ZnO in LiNbO₃ .
Keywords: single crystal, lithium niobate, doping, zinc cations, Raman spectroscopy, full-profile XRD, stretching modes.

Chepkasov I.V.
Assessment of the stability of the palladium-platinum nanoparticles of various types of structure – page 379
Abstract: Using molecular dynamics method and the EAM potential, the thermal stability was investigated of the structure of Pt – Pd nanoparticles (D=1,5-4,0 nm) of various types (binary alloy, core-shell, Janus) and with different percentages of platinum atoms. It is shown that under the growth of the nanoparticles size, the thermal stability of their structure increased, and at the D=3,0 nm transitions to other isomorphic modification were not found.
Keywords: nanoparticles, platinum, palladium, EAM-potential, structure.

Chepkasov I.V.
The analysis of the thermal stability of Cu@Si nanoparticles – page 387
Abstract: In the work using molecular dynamics simulations, the parameters of the thermal stability of the composite nanoparticles Cu@Si of different size and structure were calculated. It was found that the thermal point of abrupt change in potential energy of the investigated particles. The relationship of these changes with the violation of the nanocomposite structure is discussed. It was concluded that with increasing the temperature the diffusion of copper atoms to the surface results in a reversal of the particle structure.
Keywords: nanoparticles, core-shell, MEAM- potential, thermal stability.

Chepkasov I.V.
Study of CuAu nanoparticles condensation from the gas phase. MD-simulation – page 393
Abstract: The condensation of the gas medium consisting of 85 000 Cu and Au atoms was studied by molecular dynamics using the tight-binding potential. The evolution of the modelled system while cooling with various constant rates shows a clear relationship between the cooling rate of the system, the final temperature, concentration, size and structure of the synthesized clusters.
Keywords: computer simulation, nanoparticles CuAu , structure, shape, the gas phase.

Shakirzyanov R.I., Astakhov V.A., Morchenko A.T., Bessonova N.P., Shmakova N.A., Afonkin A.E., Korlukov A.A., Buzin M.I.
Structural properties of ferroelectric polymers (PVDF and PTFE-42, SKF-32) and composites based on it – page 398
Abstract: Some structural properties of ferroelectric polymer thin film samples of polyvinylidenefluoride, its copolymers (F-42, SKF-32) and its composites with ferrite powder were investigated. Infrared spectroscopy shows that film of SKF-32 does not have areas of VDF chains with long sequences in planar zigzag conformation. Evaluation of the effect of the ferrite particles on the polymer matrix shows, that filler promotes the formation of new crystallization nuclei in the polymer F-42 and PVDF (F2M). By using the methods of polarizing optical microscopy and laser light scattering it was revealed that the PVDF film obtained by hot pressing, have spherilitic supramolecular structure, whereas the samples prepared by precipitation from solution, do not have such structure.
Keywords: ferroelectric polymers, ferrites, composites.

Shepelevich V.G.
Structure of rapidly solidified bismuth-tin alloys additional doping with indium – page 404
Abstract: Results of investigation of phase composition and microstructure of rapidly solidified doping with indium bismuth-tin alloys are presented. Doping with indium causes the consolidation of the structure.
Keywords: high-speed crystallization, foil, specific surface of interphase boundary, tin, bismuth, indium.

Shimanovich D.L.
Electrochemical methods for nanostructured thick-layer Al₂O₃ -coating formation for effective heat-conducting bases – page 410
Abstract: The aluminium alloys electrochemical anodizing methods in one-component and two-component pore-forming electrolytes for the manufacturing of large-format alumina bases (including the heatsink systems) with one-sided and two-sided dielectric anode alumina coatings are optimized. The comparative analysis of the dependences of thickness and nanostructured anode Al₂O₃ films formation rate on the anodizing electrochemical modes and the preliminary temperature Al treatment is demonstrated.
Keywords: aluminum, electrochemical anodization, porous anode alumina, nanostructured material, anodization rate, base plate, heatsink system.

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Aleksandrov V.D., Amerkhanova Sh.K., Postnikov V.A., Sobolev A.Yu., Sobol O.V.
ANALYSIS OF FUSION AND CRYSTALLIZATION PROCESSES OF CRYSTALLINE HYDRATES ON BASIS OF FUSIBILITY THERMOGRAMS – page 5
Abstract: On basis of heating and cooling thermograms analysis of fusion, dehydration, hydration and solidification processes of crystalline hydrates Na₂S₂O₃ ⋅5H₂O , Na₂SO₄ ⋅10H₂O , Na₂SO₃ ⋅7H₂O , Na₂CO₃ ⋅10H₂O and Na₂CH₃COO ⋅3H₂O is given. Hydrates structurization schemes in the liquid state are offered. The interpretation of different crystallization types reasons (quasiequilibrium and nonequilibrium-explosive) is given. Various stages of crystallization at EC and NEEC are considered. The equations for enthalpies of nucleation, coagulation and an isothermalpre-crystallization are obtained.
Keywords: crystalline hydrates, solutions, crystallization of water, fusion, dehydration, hydration, overcooling, equilibrium and nonequilibrium crystallization, nucleation, coagulation, enthalpy.

Aleksandrov V.D., Amerhanova Sh.K., Pokyntelytsia O.A., Pokyntelytsia A.Ye.
NOVEL ORGANIC HEAT STORAGE MATERIALS BASED ON PHASE TRANSFORMATIONS – page 16
Abstract: In present paper the possibility of implementation of a number of the aromatic substances and their mixtures as promising heat storage materials (HSMs) is analyzed. The studied samples were not included in the nomenclature of HSMs. Physical and chemical parameters of the hydrocarbons as well as the eutectic compositions of their mixtures are presented. The fusibility thermograms indicate the applicability of these substances and their mixtures as HSMs.
Keywords: heat storage materials, aromatic hydrocarbons, phase transformations, fusibility thermograms, eutectic alloys.

Anokhin E.O., Trusov L.A., Vasiliev A.V., Gorbachev E.A., Eliseev A.A., Kazin P.E.
STUDY OF THE STABILITY OF AQUEOUS COLLOIDS BASED ON HARD-MAGNETIC STRONTIUM HEXAFERRITE NANOPARTICLES – page 22
Abstract: Herein we investigate the stability of strontium hexaferrite aqueous colloid by dynamic light scattering method in relation to solution acidity and electrolyte concentration.
Keywords: strontium hexaferrite, magnetic nanoparticles, magnetic fluids, colloids, colloidal stability.

Antonov A.S., Mikhailova (Zonova) O.V., Sdobnyakov N.Yu., Sokolov D.N., Ivanov D.V.
SCANNING TUNNELING MICROSCOPY FOR THE NANOCOATING «SILVER/MICA»: RELIEF MORPHOLOGY AND ELECTRICAL CHARACTERISTICS – page 31
Abstract: As a result of our investigation, it was shown that of thin metal films on dielectric substrates allow to prepare samples that satisfy the requirements for working the scanning probe microscope in scanning tunneling microscope mode. This preserves the information about the features of the surface morphology of individual objects smaller than 100 nm. The sample «silver/mica» is considered as an example. Linear dimensions of individual surface objects (peaks and troughs) have been determined including the factors affecting the formation of relief pattern. Certain parts of the profile and surface have been investigated for the presence of fractal structures. It was found that the system of clusters on the surface of the investigated sample is fractal. In addition, for each cluster dependence of the natural logarithm of the number of particles on the natural logarithm of the particle size of the cluster is approximately linear, that allows to consider the structure of individual clusters and the surface profile as fractal. The investigation of the current-voltage characteristics of the metal-metal silver sample with tungsten tip proves the experimental results demonstrating the need for careful analysis of the parameters affecting the tunneling current to receive extract information about the electronic structure of the sample.
Keywords: scanning tunneling microscopy, silver, mica, fractal dimension, profile, surface, currentvoltage characteristic, the thermal expansion of the tip.

Apekov A.M., Shebzukhova I.G.
DEPENDENCE OF INTERFACIAL ENERGY OF ALKALI METALS BOUNDING TO HEXANE ON ORIENTATION AND ATOMIC NUMBER OF ELEMENT – page 47
Abstract: The method to calculate the interfacial energy on the boundary with non-polar organic liquids has been developed within the electron-statistical theory. The dependence of interfacial energy of faces of alkali metal crystals bounding to hexane on the atomic number of the element has been obtained. The anisotropy of the interfacial energy has been found.
Keywords: interfacial energy, lithium, sodium, potassium, rubidium, cesium, atomic number, electronstatistical theory.

Aref`eva L.P., Shebzuhova I.G.
ANISOTROPY OF WORK FUNCTION OF BCC 4D AND 5D METALS – page 52
Abstract: On the bases of modified electron-statistical method, we have proposed the method of calculation of the work function’s anisotropy of metallic monocrystals. The work function and surface energy had been calculated for closepacked faces of allotropy phases of 4d – and 5d – metals with bcc structure. We had demonstrated that this method gives the results, which correlate with experimental data for polycrystals.
Keywords: anisotropy, work function, surface energy, transition metals, temperature dependence, allotropy phases.

Ahkubekov A.A., Korotkov P.K., Manukyants A.R., Ponegev M.Kh., Sozaev V.A.
THE CONTACT MELTING OF COPPER WITH ALUMINUM – page 59
Abstract: The contact melting of copper (in shape of a cylinder) and aluminum (in shape of a cone) has been carried out. The needle-like structures of sizes 250 – 270 microns in length and 10 – 11 microns in width as well as the dendritic arrangements of ~ 2,6 millimeters length have been revealed within the formed contact layer. The thin film (of thickness about 30 microns) has been observed straight of the copper which is, obviously, the phase Al₄Cu₉ the presence of which the state diagram indicates.
Keywords: contact melting, dendritic arrangements, metals.

Baburkin P.O.
SIMULATION OF SYNTHESIS AND COLLAPSE OF AB AMPHIPHILIC COPOLYMER WITH THE NUCLEATING HYDROPHOBIC BLOCK – page 63
Abstract: Results of coarse grained simulations of synthesis of amphiphilic AB copolymers with the aim to obtain compact and stable core-shell nanostructures are presented. It is shown that the target nanostructures are formed at an optimal monomer ratio in the reaction mixture. These results can be used as the reference point in a laboratory synthesis.
Keywords: Coarse-grained computer simulation, amphiphilic copolymers, protein-like polymers, enzyme.

Bazzal Kh., Fadaijan A.R., Voropay E.S., Zajogin A.P.
INVESTIGATION OF ALUMINUM NITRIDE FORMATION PROCESSES IN PLASMA WHEN THE ALUMINUM ALLOY D16T IS SUBJECTED TO THE EFFECT OF DOUBLE LASER PULSES IN THE AIR – page 70
Abstract: The effect exerted by defocusing of double laser pulses on the formation of the component and charge composition in the surface laser plasma has been studied by the laser spark spectrometry (LSS) method. The possibility to increase the portion of variously charged aluminum ions in the surface laser plasma and also of AlNclusters when the target was subjected to a series of successive double laser pulses has been demonstrated.
Keywords: AlN radicals, pulsed laser deposition, surface laser plasma, laser spark spectrometry, multiply charged ions, double laser pulses.

Baidishev V.S., Gafner Yu.Ya., Kartavych E.A.
MOLECULAR DYNAMICS STUDY OF THE KINETICS OF CuAu CLUSTERS FORMATION IN THE CONDENSATION PROCESS FROM HIGH TEMPERATURE GASEOUS PHASE – page 76
Abstract: Condensation of copper-gold clusters from gas phase at high temperatures was simulated using molecular dynamics. It is shown that the initial density of the metal vapor has a significant influence on the kinetics of cluster structures formation.
Keywords: computer simulation, molecular dynamics, condensation, nanoclusters.

Barakhtin B.K., Vysockaya M.A.
THE STRUCTURE SYSTEM ANALYSIS APPLICATION FOR OPTIMIZATION OF STILLWELDING REGIMES – page 83
Abstract: The structure investigation results on still-welding zones of aluminum-magnesium group’s alloys are presented. The structure changing at still-welding regimes was exposed by metallographic and system analysis methods.
Keywords: still-welding, microstructure, plastic deforming, tribolodgy, fractal analysis.

Batin V.V., Pan’kin N.A.
CREATING A HEAT SINK METAL-COMPOSITE MATERIAL – page 97
Abstract: The results are presented on the creation of a composite material for heat sink substrate of semiconductor crystals of power electronics products with a given set of physical and mechanical properties.
Keywords: metal matrix composite material, melting temperature, the thermal expansion coefficient.

Baturkin S.A.
ON PROSPECTS OF PRODUCTION AND APPLICATION OF AMORPHOUS CHALCOGENIDE FILMS GeSbTe – page 101
Abstract: This work may be treated as a review of papers devoted to the structural transition from amorphous to crystalline state of chalcogenide films GeSbTe and the effect of memory related to the transition in question, i.e. to the keeping of the conductive state of the film in the absence of the external voltage for a long time. Besides, a review is presented of the result of author related to the improvement of the polylayer film technology.
Keywords: chalcogenide films, compounds germanium-antimony-tellurium, memory effect, polylayer films, technology.

Belenkov E.A., Tingaev M.I.
Structure of sp₂+sp₃ hybrid phases resulting from carbon nanotubes – page 111
Abstract: A theoretical analysis of the possible structure of new carbon phases consisting of carbon atoms in the three- and four-coordinated states resulting by cross-linking bundles of zigzag nanotubes is performed. The calculation of the structures of sp₂+sp₃ hybrid phases was performed using density functional theory (DFT). As a result of the simulation revealed that there are 14 new hybrid carbon phases. Structural parameters, density of states and bandstructures for all phases were calculated.
Keywords: carbon, diamond, graphene, crystal structure, carbon nanotubes, hybrid carbon phases, computer simulation.

Belenkova T.E., Chernov V.M.
STRUCTURE AND ELECTRONIC PROPERTIES OF Α-GRAPHYNE, WHICH CAN BE OBTAINED BY L4-8 GRAPHENE – page 117
Abstract: Using the density functional theory method, we calculated the crystalline structure and electronic properties of new structural modification of α- graphyne, which can be obtained by L_4-8 graphene.
Keywords: carbon, graphene, hybridization, electronic structure, modeling.

Blinov A.V., Kravtsov A.A., Jasnaja M.A., Rusanov A.Yu., Momot E.V.
INFLUENCE OF TEMPERATURE TREATMENT ON THE STRUCTURE AND COMPOSITION OF NANOSIZED ZnO, OBTAINED BY SOL-GEL METHOD – page 123
Abstract: Synthesis of nano-sized zinc oxide was performed by sol-gel method. The structure of the nano-sized ZnO was studied at the gel stage. The effect of calcination temperature on ZnO nanoparticles size and polydispersity of the samples and their phase composition and structure was investigated. IR spectroscopy of the samples of nano-sized zinc oxide was carried out.
Keywords: ZnO nanoparticles, sol-gel method, TEM, XRD, IR spectroscopy.

Bogdanova A.E., Skachkov V.M., Shirokova A.G., Sabirzyanov N.A.
EVALUATION OF BIOACTIVE COATING DURABILITY ON THE TITANIUM OF VARIOUS POROSITY – page 130
Abstract: The ways of bioactive composite creation on porous titanium substrate are considered. Strength and adhesive properties of hydroxyapatite on the titanium are studied. The methods of determining suitable for evaluation of metal and non-metallic components adhesion in the composite are offered.
Keywords: biocomposites, functional bioactive coating, strength properties, hydroxyapatite (HAP), porous titanium.

Bolotov A.N., Burdo G.B., Novikov V.V., Novikova O.O.
THE INFLUENCE OF THE MAGNETIC FIELD ON THE LUBRICATING PROPERTIES OF THE NANOSTRUCTURED MAGNETIC OIL – page 137
Abstract: We researched the effect of the magnetic field on the structure and properties of the lubricants. The magnetotribological effect was discovered. It was established that wear-preventive properties of the oil degrade because of the uniform fields influence.
Keywords: magnetic oil, disperse medium, nanodispersed particles, friction, deterioration, magnetotribological effect.

Brylkin Yu.V., Kusov A.L.
RESEARCH OF THE DEPENDENCE OF SURFACE PHYSICAL PROPERTIES FROM THE FRACTAL DIMENSION – page 142
Abstract: On the basis of images obtained using a scanning tunneling microscope, it is shown that the fractal dimension may be a universal feature in the study of surfaces development at a level close to the nanometer. Also the dependence of the material catalytic properties from the surface morphology is revealed.
Keywords: fractal, scanning tunneling microscopy, surface topology, catalytic activity.

Buldakova L.Yu., Gyrdasova O.I., Krasil’nikov V.N., Baklanova I.V., Yanchenko M.Yu.
SPECTRAL AND VOLTAMMETRIC CHARACTERISTICS OF NANOSTRUCTURED ZnO – page 150
Abstract: Nanostructured ZnO was obtained by using zinc salts with an organic ligand as a precursors. It is shown that ZnO synthesized from Zn(OCH₂OCHCH₂O) possessed the best optical, voltammetric and photocatalytic characteristics.
Keywords: Zinc oxide, nanostructures, synthesis, precursors, morphology, microstructure, defects of structure, dynamics of electron excitations, photocatalysts.

Voropaev S.A., Dushenko N.V., Aronin A.S., Shkinev V.M., Galimov E.M.
STUDY ON THE POSSIBILITY OF DOPING WITH NITROGEN AND SILICON CAVITATION NANODIAMONDS – page 158
Abstract: Colour centers in nanodiamonds by experiments with organic liquids under cavitation are obtained. The features of doping with nitrogen and silicon at their occurrence in a crystalline structure of carbon nanoparticles are considered.
Keywords: diamond, impurity, photoluminescence, cavitation, nitrogen, silicon.

Voskresensky V.M., Starodub O.R., Sidorov N.V., Palatnikov M.N.
RESEARCH OF CLUSTER FORMATION IN CRYSTALS OF LITHIUM NIOBATE BY COMPUTER MODELING METHOD – page 165
Abstract: A study of the processes occurring during the formation of the energy equilibrium oxygen octahedral clusters of lithium niobate crystal is carried out. It is shown that there is energetically favorable size of a cluster, and due to the loss of electrical neutrality cluster of stoichiometric composition cannot exist. The most favorable energy corresponds to the cluster with a ratio of Li /Nb ≈ 0,945 , which is close to the ratio of lithium to niobium in congruent crystal.
Keywords: lithium niobate, cluster, simulation.

Greshnyakov V.A., Belenkov E.A.
CRYSTALLINE STRUCTURE AND PROPERTIES OF LA7 DIAMOND-LIKE PHASE – page 174
Abstract: Using the density functional theory method, we calculated the crystalline structure and properties of  LA7diamond-like phase, which can be obtained by linking of graphene layers.
Keywords: diamond, polymorphism, diamond-like phase, modeling, crystal structure, electronic density of states, bulk modulus, hardness, X-ray pattern.

Grigorov I.G., Shirokova A.G., Bogdanova E.A., Skachkov V.M., Borisov S.V., Sabirzyanov N.A.
SEM STUDY OF THE MICROSTRUCTURE OF BIOCOMPOSITES BASED ON HIGHLY POROUS HONEYCOMB MATERIALS – page 179
Abstract: The paper is devoted to the study of the morphology and surface topography of the synthesized biocomposites, intended for creation of implants by scanning electron microscopy. Produced by ion-plasma spraying NiTi was selected as the metal substrate. Bioactive coating formed from an aqueous slurry of hydroxyapatite. The effectiveness of the proposed in the work methods of the coating was evaluated by constructing 2D- and 3D-images of the surface.
Keywords: implant, biocomposites, Titanium Nickelide ( NiTi ), hydroxyapatite (HAP), 2D-, 3Dimage, scanning electron microscopy.

Davydova I.M., Мelnik T.N., Yurchenko V.M.
EFFECT OF LATERAL INTERACTION ON THE IMPURITY SEGREGATION IN FILMS – page 186
Abstract: Theoretical analysis of the effect of lateral interaction on the kinetics and the result of segregation in multi-layered films has been carried out. The ranges of the parameters (the initial impurity concentration, the temperature and the film thickness) are found where the effect substantially modifies the process. As compared to the impurity segregation in bulk samples, the established range of the parameters is narrower because of the limited reserve of the impurity within a thin layer.
Keywords: segregation, lateral interaction, Fowler isotherm.

Dikusar A.E., Pushkarchuk A.L., Potkin V.I., Kilin S.Ya., Soldatov A.G., Kuten S.A., Khmelevskiy A.N., Babichev L.F.
QUANTUM CHEMICAL DESIGNING OF ENDOHEDRAL CONTAINING INDIUM DERIVATIVES OF BUCKMINSTERFULLERENE C60 AND C70 FOR DEVELOPMENT RADIONUCLIDE NANOSIZED AGENTS THAT DESTROY A TUMOR – page 193
Abstract: In this work the simulation was performed of the electronic structure and geometry of endohedral containing Indium derivatives of buckminsterfullerene C₆₀ and C₇₀ and monoester – a heterocyclic carboxylic acid derivative.
Keywords: .

Zurkhaeva O.S., Zurkhaev D.S., Aref`eva L.P.
INVESTIGATION OF INFLUENCE OF SCANNING STEP ON IR-TRANMISSION SPECTRA OF NITRIDE ALUMINUM FILMS – page 208
Abstract: The influence of scanning step on IR-tranmission spectra of nitride aluminum films had been study. The optimal conditions of scanning, when the ratio «signal-noise» has minimum, had been determined.
Keywords: IR-spectroscopy, thin films, semiconductors.

Ivanov V.I., Simakov S.R.
A HOLOGRAPHIC SENSITIVITY OF THE NANOHETEROGENEOUS MEDIUM WITH A BLURRED PHASE TRANSITION – page 216
Abstract: A holographic sensitivity of the nanoheterogeneous medium with a blurred metalsemiconductor phase transition is analyzed. It is shown that the maximum value of the energy sensitivity is achieved for the final width of the phase transition.
Keywords: holographic sensitivity, metal-semiconductor phase transition, vanadium dioxide.

Ivanov V.I.
NONEQUILIBRIUM CURRENTS IN THIN-LAYER METAL-FERROELECTRIC-METAL SANDWICH STRUCTURE – page 220
Abstract: A thermoinduced nonequilibrium current is described in thin metal-ferroelectric-metal sandwich system. The thermal response value increases dramatically when one reduces the thickness of the crystal. Possible mechanisms of the phenomenon are discussed.
Keywords: thermovoltaic effect, lithium niobate, metal-ferroelectric-metal sandwiched structure.

Ivanov Yu.F., Laskovnev A.P., Teresov A.D., Cherenda N.N., Uglov V.V., Petrikova E.A., Astashinskaya M.V., Koval N.N.
MODIFICATION OF SURFACE LAYER OF HYPEREUTECTIC SILUMIN BY HIGHINTENSITY PULSED ELECTRON BEAM – page 225
Abstract: The results of the analysis of the elemental and phase composition, the defect substructure, strength and tribological characteristics of the hypereutectic composition silumin in the molten state and after irradiation with high-intensity electron beam are presented. The formation of the modified surface layer with thickness of up to1000 µm, having increased strength and tribological characteristics was demonstrated as a result of irradiation.
Keywords: hypereutectic composition silumin; high intensity pulsed electron beam, structure, properties.

Ivanov Yu.F., Klopotov A.A., Dedov N.V., Popova N.A.
STRUCTURAL PHASE STATES OF Cu-Zn-Al ALLOY POWDERS PRODUCED BY HF–PLASMA-CHEMICAL DENITRATION – page 232
Abstract: The paper presents a study of Cu–Zn–Al alloy that is proved to be a multiphase material. In the equilibrium state, α–phase (fcc crystal lattice) and β – phase (simple centered cubic lattice) can be formed in this alloy based on copper. It is shown that γ – phase can be formed due to the threecomponent alloy composition, and the different chemical composition of the Cu – based solid solution (Zn or Al alloys), the different concentrations of its second element result in the formation of a certain amount of α – and β – phases within the one type of the crystal lattice that differ in its parameter. The possibility of the alloy powder synthesis is shown using the plasma-chemical techniques that allows the formation of X-ray amorphous and nanocrystal structure. A variety of binary phases characterized by Zn and Al concentration in the Cu – based solid solution is described in this paper. The experimental results show that plasma-chemical synthesis of metal alloy powders is accompanied by decomposition of chemical elements. Powders of the triple composition were not observed.
Keywords: .

Izmailov V.V., Gusev A.F., Novoselova M.V.
THE INFLUENCE OF THIN FATTY ACID FILMS ON TRIBOLOGICAL PROPERTIES OF A DISCRETE CONTACT OF METAL SURFACES – page 242
Abstract: The values of the coefficient of friction in a single ball–plane contact have been measured experimentally under small normal loads (0,5 – 5 mN). The contact parts are made of steel. The experiments have been carried out with thin fatty acid films layered on a flat contact part. The fatty acids have various molecular lengths. Experimentally obtained values of the specific force of friction at a microscale level are higher than similar values known from literature and obtained in experiments at a macroscale level.
Keywords: friction coefficient, specific force of friction, fatty acids.

Il`ves V.G., Sokovnin S.Yu., Khrustov V.R., Zayats S.V., Pryanichnikov S.V., Zuev M.G.
PROPERTIES OF ZnO CERAMICS SINTERED FROM NANOPOWDERS ZnO-Zn , OBTAINED PULSED ELECTRON EVAPORATION – page 249
Abstract: We investigated the properties of ceramic ZnO, sintered from nanopowders ZnO–Zn, obtained by a pulsed electron evaporation of diverse targets. Behavior of shrinkage curves of nano ZnO–Zn depends on the history of their production. Evolution of properties of nanoparticles ZnO–Zn during annealing in the air were traced via XRD and pulsed cathodoluminescence.
Keywords: pulsed electron beam, nanopowders ZnO–Zn, ceramic ZnO–Zn, cathodoluminescence ceramic ZnO–Zn.

Kalazhokov Z.Kh., Kalazhokov Z.Kh., Kalazhokov Kh.Kh., Reutskaya N.S., Kardanova Z.V., Sherieva E.Kh.
THE CALCULATION OF SURFACE THERMODINAMICAL PARAMETERS FOR BINARY ALLOYS OF METALLIC SYSTEM – page 257
Abstract: The methods for estimation of adsorption and surface concentration of binary alloys components by the particle exchange parameter between surface and bulk phases of binary alloys are suggested. It is shown the suggested methods allow to exclude some tradition calculation methods deficiency of these surface parameters.
Keywords: surface tension, adsorption, surface composition.

Karmokov A.M., Molokanov O.A., Shomakhov Z.V.
THE ELECTRO-PHYSICAL PROPERTIES OF A SPECIAL GLASS ELECTRONIC ENGINEERINGS – page 263
Abstract: The regularities of changes in the electrical properties of glasses S87-2, S78-4, S78-5 used in vacuum electronics. A correlation between structural change and electrical conductivity is proposed. A comparative analysis was carried out of the influence of an electric current on the formation of a new phase and the time to reach the phase equilibrium in the glass.
Keywords: microchannel plate, the emission layer, lead-silicate glass, barium borate glass, conductivity, isothermal annealing, elektromassoperenos, phase equilibria.

Kidyarov V.I.
SYSTEMATIC COMPARISON OF THE SOLUBILITY AND SUPERSOLUBILITY ON THE BASE OF THE SALT DIMENSIONAL FACTORS – page 270
Abstract: A comparison of the solubility line and the metastability boundary in aqueous solutions have been carried out on the basis of the salt dimensional factors. It is shown that these solution parameters and other ones are changed non-monotonically due to the ionic radii increasing for isovalence salt groups. It is observed the salt taxonomy on the characteristic subgroups of ideal and nonideal electrolytes.
Keywords: ion dimension, mechanism of the nano-stage nucleation, solution supercooling, dimensional dependence of the salt solubility and supersolubility.

Kirjushina S.I., Mjagotin A.V.
A NONLINEAR OPTICAL DIAGNOSTICS OF NANO-LIQUIDES – page 280
Abstract: Nonlinear lens technique is widely used to study nonlinear media and optical diagnostics of materials. In the dispersed environment there is a specific mechanism of optical nonlinearity based on the redistribution of the dispersed particle concentration in the light gradient field. In this paper a theoretical analysis of the light-induced mass transfer in the dispersed liquid medium in the Gaussian beam field was carried out.
Keywords: radiation self-action, electrostriction, dispersion medium.

Knatko M.V., Lapushkin M.N.
EFFECT OF ELECTRIC FIELD ON PROCESSES IN SEMICONDUCTOR NaAuy FILM – page 284
Abstract: The processes in semiconductor film NaAu_y under the influence of an external electric field are studied. The model based on the properties of hole and electron conductivity of the semiconductor was suggested.
Keywords: adsorption, alkali metals, gold, intermetallic compounds, thermal desorption of atoms and ions, surface ionization.

Kolosov A.Yu., Sokolov D.N., Sdobnyakov N.Yu., Komarov P.V., Bogdanov S.S., Bogatov A.A.
METALS COALESCENCE AS A MECHANISM FOR NANOSOLDERING: SEARCHING STABLE CONFIGURATIONS – page 292
Abstract: The simulation of the creating gold nanoscale contacts between tracks of nanoscale buses for different system configurations by Monte-Carlo method was carried out. The interaction between nanoparticles was described by many-body Gupta potential. The optimum parameters for creating nanoscale contacts between tracks of nanoscale buses have been determined. The final stable structure of nanoscale contacts has been analyzed.
Keywords: nanoscale contact, nanosoldering, gold and silver nanoparticles, coalescence, MonteCarlo method, Gupta potential, stability.

Komarov P.V., Ivanov V.A.
THE DEVELOPMENT OF CORSEGRAINED MODEL OF ALUMINOSILICATE HALLOYSITE NANOTUBES – page 302
Abstract: The problems of constructing of large-scale model of composites based on polymers and aluminosilicate nanotubes have been considered.
Keywords: nanocomposite, nanoparticles, computer simulation.

Koroleva L.F.
WAVE NATURE OF THE SYNTHESIS REACTIONS OF DOPED CALCIUM CARBONATEPHOSPHATES AS ACTIVE BIOMATERIAL FOR OSTEOGENESIS – page 311
Abstract: A mechanism of the synthesis reactions of doped nanocrystalline calcium carbonate phosphates is considered, which has a wave nature and this result does not conflict with wave package. For the synthesis of doped calcium carbonate – phosphates motion the wave packet on the surface describes a set of consecutive zeroth order reactions.
Keywords: synthesis, mechanism, doping, carbonates, calcium phosphate, biomaterial, osteogenesis.

Kochengin A.E., Belenkov E.A.
SCHEME FOR OBTAINING POLYMORPHOUS MODIFICATIONS OF GRAPHENE FROM CARBYNE CHAINS – page 316
Abstract: In the paper it was studied the structure of polymorphic modifications of graphene that can be obtained by cross-linking carbyne chains. It was found possibility of stable existence of new structural modifications of graphene.
Keywords: carbon, graphite, crystal structure, polymorphism, modeling.

Krut’ko V.K., Kulak A.I., Musskaya O.N.
ELECTROCHEMICAL DEPOSITION OF APATITE-POLYMER COATINGS ON TITANIUM SURFACE – page 322
Abstract: The apatite-polymer coatings on titanium substrates have been obtained using electrochemical deposition at constant current density of 20 – 80 mА/sm² and room temperature in polyvinyl alcohol medium containing CaCl₂–NH₄H₂PO₄ electrolyte. The apatite-polymer coatings consist of brushite CaHPO₄ x 2H₂O , portlanditeCa(OH)₂ , amorphous calcium phosphate Ca₃(PO₄)₂ x nН₂О and hydroxyapatite Ca₁₀(PO₄)₆(OH)₂ depending on the deposition conditions.
Keywords: calcium phosphates, polyvinyl alcohol, electrochemical deposition, biocompatible coatings.

Krylov V.I., Ivanova G.D., Khe V.K.
THE LIGHT INDUCED PSEUDO-PRISM METHOD IN NANOFLUID – page 329
Abstract: The light induced pseudo-prism method is used to study nonlinear media and for optical diagnostics of materials. This paper proposes a way to create pseudo-prisms in the nanodispersive liquid through the light radiation pressure. As a result of the analytical solution of the light induced mass transport task it was obtained an expression for the deflection angle of the beam in a pseudoprism.
Keywords: pseudo-prism method, light pressure, nanoliquids.

Kuznetsov Yu.A., Lapushkin M.N.
ELECTRON-STIMULATED DESORPTION OF CESIUM ATOMS ADSORBED ON GOLD SURFACE – page 333
Abstract: The Cs atom electron-stimulated desorption (ESD) processes in Cs CsAu/Au/W system have been studied. There have been shown that ESD processes occurred in the Cs adlayer and in the nearest CsAu layer. The Cs atom ESD model in Cs/CsAu/Au/W system have been suggested. Nonmetallic (semiconductor) nature of Cs_xAu_ycompounds have been corroborated.
Keywords: electron-stimulated desorption, adsorption, alkali metals, gold, intermetallic compounds.

Kurbanova E.D., Polukhin V.A., Mitrofanova N.S., Rigmant L.K.
SIMULATION OF COORDINATION TRANSFORMATION AND ATOMIC DYNAMICS OF LOW DIMENSIONAL SYSTEMS REINFORCED Cu,Ru,Ru-Pd FILMS GRAPHENE – page 341
Abstract: In the presented article results of the molecular and dynamic modeling executed with use of many-body potentials. There has been carried out the analysis the thermoactivity of processes of a relaxation, diffusion and formation of the interface structures metal/graphene (is carried out by Me:Cu, Ru/G), their destruction, as analog of melting in low-dimensional systems.
Keywords: interface graphene/metal, parameter of incommensurability , corrugation defect.

Lyuev V.K., Lyuev I.V.
THE TEMPERATURE DEPENDENCE OF THE SURFACE POTENTIAL OF p-TYPE MONOCRYSTALLINE SILICON – page 350
Abstract: The real surface of the p-type monocrystalline silicon was studied by the method of surface photo-EMF in the temperature range T = 289 – 473 K. A significant difference between the surface electronic states spectra obtained by heating and cooling the samples was found. Heating causes gas desorption and dissociation of water molecules in the surface layer, which reduces the surface potential on the order.
Keywords: photo-EMF, surface potential, p-type silicon.

Lyuev V.K., Lyuev I.V.
INFLUENCE OF CHEMICAL TREATMENT AND THE TEMPERATURE ON THE SURFACE POTENTIAL OF THE MONOCRYSTALLINE SILICON KDB -10 (111) – page 354
Abstract: The spectra of the surface photo-EMF at temperatures of T = 289 – 473 K after processing in 10 % HF solution was investigated. It has been shown that the removal of an oxide layer reduces the concentration of surface electronic states located at the interface between silicon and surface film. In addition, the concentration of electron states in the films themselves changes. Processing in HF and subsequent washing with water reduces the concentration of traps, exciting nonequilibrium holes that deforms photomemory surface potential.
Keywords: monocrystalline silicon, surface potential, KDB-10.

Magomedov M.N.
ON THE DEPENDENCIES OF THE MELTING PARAMETERS VERSUS NUMBER OF ATOMS IN THE SILICON NANOCRYSTAL – page 358
Abstract: Using the results of the paper [Zhao, J. Crystallization of silicon nanoclusters with inert gas temperature control / J. Zhao, V. Singh, P. Grammatikopoulos et al. // Physical Review B. – 2015. – V. 91. – I. 3. – P. 035419-1-035419-12] for calculation dependencies of the melting temperature T_m and the temperature of the beginning of crystallization T_N on the number of atoms N in the silicon spherical nanocrystal the dependencies on N for the next melting parameters of silicon nanocrystal were obtained: the jump of the melting entropy, latent heat of melting, the slope of the melting line, the jumps of the volume and the surface energy.
Keywords: silicon, nanocrystal, melting, crystallization, heat of melting, jumps of properties at melting.

Markaryan E.S.
THE PROCESSES OF OBTAINING «COMPLEX» FILMS ON ALUMINUM – page 367
Abstract: In this paper, we consider the processes occurring during the formation of «complex» films on aluminum. We prepared them according to the characteristic of the growth kinetics of a continuous film in a matrix of porous anodic oxide. The geometric parameters of the nanostructured aluminum oxide were obtained in the process of reanodizing.
Keywords: anodic aluminum oxide, growth kinetics, «complex film», growth rate, porosity.

Myasnichenko V.S., Ershov P.M., Sdobnyakov N.Yu., Sokolov D.N.
ON THE RELATIONSHIP BETWEEN STRUCTURE AND THERMAL STABILITY PROPERTIES OF COPPER CLUSTERS SIZE UP TO 100 ATOMS IN MOLECULAR-DYNAMICS SIMULATION – page 378
Abstract: In this paper a molecular-dynamics simulation of the structure and thermal stability of the copper clusters size up to 100 atoms has been carried out using many-body tight-binding potential. On the basis of the calculation of a local minimum energy for copper clusters it the «magic» nanoclusters can be found which are more stable. The size dependencies of the thermodynamic and structural characteristics for such clusters demonstrate specific behavior.
Keywords: molecular dynamics, tight-binding potential, copper nanoclusters, melting temperature, magic clusters.

Nagaplezheva R.R., Karmokov A.M., Nagoev B.N., Uyanaeva M.M., Luev V.K.
EFFECT OF PLASMA TREATMENT ON THE SURFACE COMPOSITION OF SAPPHIRE – page 387
Abstract: The plasma treatment of the surface of sapphire was performed. The composition of the sapphire surface before and after plasma treatment by X-ray photoelectron spectroscopy (XPS) is  discussed.
Keywords: plasma, sapphire, XPS.

Nilov D.Yu.
A graph model of the enthalpy of formation calculation for alkanes C₁₁H₂₄ with respect of multiple non-valence interactions in three atoms along the chain – page 391
Abstract: For the first time, a series of 159 C1₁H₂₄ alkanes was proposed. A graph scheme containing 13 constants was obtained for evaluation of thermodynamic properties of branched saturated hydrocarbons.
Keywords: graph model, enthalpy of formation, multiple non-valence iteractions.

Palatnikov M.N., Shcherbina O.B., Sidorov N.V., Drogobuzhskaya S.V.
MODIFICATION OF LITHIUM TANTALATE CRYSTALS BY HIGH-TEMPERATURE TREATMENT OF VTE – page 393
Abstract: The appearance of characteristical defects is demonstrated in lithium tantalate crystals treated by VTE (vapor transport equilibration) in lithium vapor. Raman spectra and mass spectrometry with inductively coupled plasma with laser ablation revealed existence of layers tens to hundreds microns thick with different Li Ta / ratio in modified lithium tantalate (LT VTE).
Keywords: lithium tantalate, VTE (vapor transport equilibration), mass spectrometry, inductively coupled plasma, laser ablation, Raman spectroscopy, Curie temperature, stoichiometry.

Repchenkov V.I., Nagorny Y.E., Akavity A.V.
DISCRETE MODELING AT THE ATOMIC-MOLECULAR LEVEL OF MECHANICAL PROCESSES IN NANOCOMPOSITES – page 400
Abstract: An analysis of the quadratic force fields at the interfaces in composites is presented.
Keywords: composite materials, carbon nanotubes, covalent bonds, non-bonded connection, interface, normal and tangential stresses.

Samsonov V.M., Vasilyev S.A., Bembel A.G.
MOLECULAR DYNAMICS MODEL OF THE TECHNOLOGY OF AMORPHOUS METAL FILMS PRODUCTION BY CONDENSATION ON THE COOLED SUBSTRATE – page 407
Abstract: A computer molecular dynamics program has been developed which makes it possible to imitate processes of thin film and epitaxial technologies. The program was approbated on the technology of amorphous metal films production by means of condensation on cooled substrate. It has been found that even at high cooling rates from300 to 4 K (helium temperature) the silver atom beam forms amorphous films whereas the gold atom beam forms amorphous film under the same cooling conditions. The results obtained agree with the results of direct experiments demonstrating that bulk silver does not transfer into the amorphous state even at maximal available cooling rates.
Keywords: amorphous metal films, method of condensation on cooled substrate, molecular dynamics.

Samsonov V.M.
ON ALTERNATIVE APPROACHES TO DETERMINATION OF RADIUS AND OTHER GEOMETRIC CHARACTERISTICS OF NANOPARTICLES – page 413
Abstract: The concept of the nanoparticle radius has been analysed and its relationship with the number of molecules (atoms) the particle consists of. A conclusion has been made that in most cases the radius of the equimolecular dividing surface can be used as an adequate measure of the particle size.
Keywords: nanoparticle, radius, equimolecular dividing surface, nanoclusters, Gibbs method of surface phases, Wigner-Seitz radius, gyroscopic radius.

Samsonov M.V., Samsonov V.M.
ON BOUNDARY WETTING CONDITIONS FOR ROUGH SOLID SURFACE – page 425
Abstract: An equation has been obtained for the equilibrium contact angle on the rough surface. Contrary to the Wenzel-Deryagine equation, our equation takes into account the difference between the values of the surface tension of a rough surface and the corresponding smooth one. It has been shown that the conventional expression for the work of adhesion to the rough surface seems to be incorrect. An alternative expression was proposed and analyzed.
Keywords: equilibrium contact angle, rough surface, Wenzel-Deryagine equation, work of adhesion.

Sdobnyakov N.Yu., Samsonov V.M., Bazulev A.N., Novozhilova D.A.
EVALUATION OF THE PROPORTIANALITY COEFFICIENT IN RUSANOV`S FORMULA FOR THE SURFACE TENSION ON THE BASIS OF COMPUTER SIMULATION OF NANOPARTICLES – page 431
Abstract: A method is proposed to calculate the proportionality coefficient K in Rusanov’s linear formula σ = KR for the surface tension of a small object using the size dependence of the specific total surface energy ε(R), where R is the particle radius. Contrary to σ(R), the ε(R) dependence be can easily enough found via computer simulation results
Keywords: Rusanov’s formula for the surface tension of nanoparticles, conditions of thermodynamic stability for nanoparticles and nanoconstructional materials.

Sdobnyakov N.Yu., Novozhilov N.V., Antonov A.S., Voronova E.A., Mikhailova O.V.
ON THE TECHNIQUE OF THE EVALUATION OF THICKNESS DEPENDENCES OF REFRACTIVE INDEX FOR NANOSIZED LIQUID FILMS BY ELLIPSOMETRIC METHOD – page 444
Abstract: On the basis of the spectrum analysis of ellipsometric angles ψ and Δ , the technique of the evaluation of the thickness dependence of the refractive index for nanosized liquid films is outlined using the photometric spectroellipsometry.
Keywords: photometric spectroellipsometer, nanosized liquid films, refractive index, thickness dependence.

Selemeneva D.G., Kravtsov A.A., Blinov A.V., Jasnaja M.A.
INFLUENCE OF CALCINATION TEMPERATURE ON STRUCTURAL CHANGES OF NANOSIZED ZIRCONIA – page 450
Abstract: The synthesis of nanosized zirconia by sol-gel method was performed. The optimal conditions for stable ZrO₂ gel was determined, and then was set a point of gelation. Obtained samples of zirconia nanoparticles were studied by infrared spectroscopy and XRD analysis. Acid-base properties of the surface of the samples were studied by indicator method.
Keywords: sol-gel method, ZrO2 nanoparticles, infrared spectroscopy, X-ray difraction analysis, indicator method.

Semenova E.M., Lyakhova M.B., Ivanova A.I., Lukin A.A., Kuznetsova Yu.V., Karpenkov D.Yu.
STUDY ON THE MICRO- AND NANOSTRUCTURE OF NdPrGdDyTbFeCoBAl PERMANENT MAGNETS – page 456
Abstract: Microstructure, phase composition and nanostructure of NdPrGdDyTbFeCoBAl permanent magnets were investigation by optical, electron and scanning probe microscopy. The parameters of the microstructure and of the magnetic domain structure and elemental composition of the phases of the permanent magnets type R₂M₁₄B (R = Nd, Pr, Gd, Dy, Tb; M = Fe, Co, Al) were determined. The correlation between the hysteresis characteristics and micro- and nanostructure of the magnets was defined.
Keywords: permanent magnets, high coercivity state, microstructure, nanostructure, magnetic properties.

Skachkov V.M., Yatsenko S.P., Pasechnik L.A., Sabirzyanov N.A.
EFFECT OF SOLID COMPONENT OF DIFFUSION-HARDENING SOLDERS ON PROPERTIES OF CONNECTING LAYER – page 463
Abstract: The article provides new formulations of gallium-based composite alloys. The influence of the composition of powder filler on the structure and properties of solder for the purpose of obtaining unique properties and expansion of areas of their use is investigated.
Keywords: diffusion-hardening composite alloys, solders, filler, structure, properties.

Smirnov A.V., Gorbachev I.A., Sinev I.V.
EFFECT OF THE CONTENT TUNGSTEN ON THE MECHANICAL PROPERTIES AND THERMAL STABILITY OF COMPOSITE MATERIAL BASED ON POLYSTYRENE. – page 471
Abstract: The influence of the composition of the composite tungsten-polystyrene on its micro hardness and heat resistance was investigared. It is shown that the introduction of micropowder tungsten into the volume of polystyrene matrix results in the linear increase in the microhardness of the composite in the range of 0–3 vol. %. Further increasing the concentration of tungsten up to 30 vol. %, also results in the linear increase in the microhardness, but with a smaller slope. Thermal stability of samples monotonically depends on the concentration of tungsten and has a maximum at 10 vol. %.
Keywords: metal-polymer composite, micro hardness, thermal stability, thermogravimetry.

Startsev Yu.K.
THE CHANGING OF GLASS PROPERTY SURFACE LAYERS, PROCESSED IN MELT SALT – page 479
Abstract: Analysis of experimental data, pursuing the goal of either the glass strengthening for different purposes, or get on their surface property gradient layers for various purposes, allowed the author to offer closed physical-chemical model of the glass property changing and calculation algorithm, called coordination relaxation model. Fragmented information accumulated in the two applications of surface glass layer property changing, able to understand and explain under the proposed model, allowing to describe and to predict quantitatively values of the changes of the basic properties of glass.
Keywords: chemical hardening glass, gradient glass, glass property modeling.

Startsev Yu.K.
Phenomenological description of vitrification and structural relaxation processes – page 494
Abstract: Analysis of characteristics of relaxation processes of vitrification and their known phenomenological descriptions was done. A detailed examination of the microscopic description of vitrification and nature of atomic dynamics in glassy materials led the author to the conclusion that physical-chemical functions of fractional exponents, widely used for the spectrum of structural relaxation times.
Keywords: glassy state, relaxation processes, stretched exponent.

Umreiko D.S., Komyak A.I., Vileishikova E.V., Zajogin A.P.
INVESTIGATION OF THE FORMATION PROCESSES OF URANIUM AND ALUMINUM OXIDES NANOCLUSTERS ON THE SURFACE OF OXIDIZED ALUMNUM USING DOUBLE LASER PULSES – page 505
Abstract: This work presents the results obtained in studies of the production of variable valence uranium oxides at the surface of oxidized aluminum under irradiation by double laser pulses. The well developed aluminum surface activated by uranium oxides was produced with the use of a LSS-1 multichannel laser atomic-emission spectrometer with double pulses.
Keywords: spectral analysis, uranium complexes, laser atomic-emission spectrometry, double laser pulses.

Umreiko D.S., Komyak A.I., Vileishikova E.V., Zajogin A.P.
THE EFFECT OF CALCIUM NITRATE ON THE PHOTOCHEMICAL FORMATION PROCESSES OF URANIUM NANOCLUSTERS IN THE SOLUTIONS OF URANYL PERCHLORATE IN ACETONE – page 509
Abstract: Using the electron absorption method, the effects exerted by the physical and chemical properties of calcium nitrate solutions on the photopolymerization processes of acetone and on the photochemical nanocluster formation due to the tri-, tetra-, and pentavalent uranium complexes with organic ligands have been studied on LED-illumination of UO₂(ClO₄)₂⋅5H₂O  solutions in acetone over the region 420-440 nm. The process patterns have been established.
Keywords: uranium, cations of metal, photochemical activity, electronic absorption spectra, acetone.

Chepkasov I.V.
CHANGING THE SHAPE AND STRUCTURE OF COPPER NANOCLUSTERS SYNTHESIZED FROM THE GAS PHASE – page 515
Abstract: To analyze thermal effects on the shape and structure of the synthesized copper nanoparticles, their smooth heating in the temperature range from 100 to 1200 К was produced. It was concluded that as a result of short-term heating, there was a significant ordering of the internal structure of 70 % of agglomerated nanoparticles with the preferential formation of spherical shape.
Keywords: computer simulation, copper nanoparticles, the structure, the gas phase.

Shama M.S., Kravtsov A.A., Blinov A.V., Jasnaja M.A., Selemeneva D.G.
SYNTHESIS AND STUDYING OF ACID-BASE PROPERTIES OF TiO -Ag 2 NANOCOMPOSITE – page 519
Abstract: This article is devoted to studying the acid-base properties of the surface of titanium dioxide and Ag nanocomposite based on it (TiO₂ modified nanosize silver) synthesized by sol-gel method.
Keywords: TiO2 nanoparticles, nanocomposite TiO – Ag 2 , the sol-gel method, acid-base properties, the indicating method.

Shepelevich V.G.
STRUCTURE, MICROHARDNESS AND THERMAL STABILITY OF RAPIDLY SOLIDIFIED Bi31Sn34Pb35 ALLOY – page 527
Abstract: Results of investigations of structure, microhardness and stability of rapidly solidified Bi₃₁Sn₃₄Pb₃₅ alloy are presented. Textured ε–phase and dispersive Sn and Bi particles are forming in rapidly solidified alloy. Ageing of foil course change of structure and increase of microhardness take place at the room temperature.
Keywords: rapid solidification, foil, alloy, phase, texture, microhardness, lead, tin, bismuth, ageing.

Shimanovich D.L.
CONSTRUCTIVELY TECHNOLOGICAL PRINCIPLES OF CAPACITIVE HUMIDITY SENSING Al2O3 NANOSTRUCTURES AND SENSITIVE PARAMETERS STUDY – page 533
Abstract: Volumetric-surface variants of capacitive MDM (metal-dielectric-metal) structures of the vertical direction based on high-ordered matrices of free anodic porous alumina membranes for applications in humidity sensing elements were designed. The improved humidity sensitivity, reduced response and recovery time over a wide humidity range were obtained due to preparing of alumina membranes with open-ended and widened pores without the barrier layer. Such technological approach allows to eliminate the effect of electrolyte anions embedded in pore walls on adsorption and desorption processes in humidity sensing elements.
Keywords: aluminum, electrochemical anodization, porous alumina, barrier layer, membrane, nanostructured material, humidity sensing element, adsorption, response time, recovery time, sensitivity.

Esser A.A., Myasnichenko V.S., Myasnichenko L.A., Sdobnyakov N.Yu.
Modelling of the copper cluster’s growth: topological description, stability and occurrence in intermetallics – page 541
Abstract: In this paper, we study the structure of the modeled copper clusters containing up to 100 atoms. The most stable configuration were determined by calculating the internal potential energy with using the Cleri-Rosato many-body potential. Using ToposPro we have performed the topological analysis of the Cu4 – Cu100 clusters, as a result one can see that the modeled clusters have the certain types of internal polyhedral cores. With increase of the size of the nanoclusters their occurrence in intermetallics monotonically decreases. The sequential topological growth of copper nanoclusters with internal icosahedron was realized only in certain size ranges.
Keywords: cluster, intermetallic compound, structure, topology.

Yurov V.M.
THE SIZE DEPENDENCE OF SURFACE TENSION AND HOMOGENEOUS NUCLEATION OF CRYSTALS – page 548
Abstract: In this paper we show that, despite various modifications and clarifications of the classical theory of nucleation, it is far from matching the experimental and theoretical data. The main reason for this is due to not taking into account the size dependence of the surface tension of the emerging centers of crystallization. For many metals the critical radius of the homogeneous crystal formation were calculated.
Keywords: crystallization center, surface tension, critical radius.

ANALYSIS OF FUSION AND
CRYSTALLIZATION PROCESSES OF CRYSTALLINE
HYDRATES ON BASIS OF FUSIBILITY
THERMOGRAMS – 5 page. V.D.
Aleksandrov, Sh.K. Amerkhanova, V.A.
Postnikov, A.Yu. Sobolev, O.V. Sobol
Abstract: On basis of heating and
cooling thermograms analysis of fusion,
dehydration, …

{{
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}} INFLUENCE OF MELT
OVERHEATING NAPHTHALENE, DIPHENYL AND
DIBENZYL ON CRYSTALLIZATION – 4
page.  V.D. Aleksandrov, O.A.
Pokyntelytsia Abstract: A sharp change
in naphthalene, diphenyl, and dibenzyl
crystallization behavior from the
equilibrium without overcooling to the
nonequilibrium-explosive with
overheating …

{{
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}} THE CHARTS OF
CLUSTERIZATION AND NON-EQUILIBRIUM
CRYSTALLIZATION OF ALLOYS OF EUTECTICUM
TYPE – 4 page. V.D.
Aleksandrov, O.A. Pokyntelytsia
Abstract: The charts of clusterization
of liquid and its subsequent
crystallization are obtained cooling
alloys with a limit solubility and …

{{
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}} THE ANALYSIS OF GIBBS
ENERGY CHANGE AT EQUILIBRIUM
CRYSTALLIZATION OF ALLOYS OF EUTECTIC
TYPE BY METHODS OF GEOMETRICAL
THERMODYNAMICS – 4 page. V.D.
Aleksandrov, N.V. Shchebetovskaya, O.V.
Aleksandrova, O.A. Pokyntelytsia
Abstract: Using geometrical
thermodynamics methods possible versions
of Gibbs …

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}} CALCULATION OF
NUCLEATION ON CRYSTALLIZATION OF MELTS
COOLING CURVE – 5 page. V.D.
Aleksandrov, V.V. Dremov, V.A.
Postnikov, N.V. Shchebetovskaya
Annotation: The method of
calculation of parameters of nucleation
and mass crystallization of melts (the
degree of crystallinity, the heat …

{{
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}} Аммон Л. Ю. 
Моделирование процесса синтеза
наноразмерных пленок – 5 стр. Аннотация:
На основании модели ограниченной
диффузией агрегации разработана и
программно реализована модель
формирования гибридных наночастиц,
образующихся при гидролизе
тетраэтоксисилана  или при щелочном
гидролизе силикатов. Размер наночастиц
…

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}} Болотов А.Н., Новиков
В.В., Новикова О.О. Магнитные масла
трнботехннческого натначення – 5 стр.
Аннотация: В данной работе изложены
некоторые результаты исследований по
созданию магнитных масел
триботехнического назначения. Магнитное
масло представляет стабильную маловязкую
коллоидную среду, содержащую магнитные
наночастицы, …