Aleksandrov V.D., Pokyntelytsia O.A.
INFLUENCE OF MELT OVERHEATING NAPHTHALENE, DIPHENYL AND DIBENZYL ON CRYSTALLIZATION – page 4
Abstract: A sharp change in naphthalene, diphenyl, and dibenzyl crystallization behavior from the equilibrium without overcooling to the nonequilibrium-explosive with overheating was determined bythermoanalysis. The crystallization behavior depends on liquid phase overheating relative to the melting temperature. An average amount of the overheating that practically does not depend both on further overheating and number of heating – cooling cycles were calculated. A range of kinetic and thermodynamic parameters of crystallization was calculated using thermograms. By X-ray diffraction and optical microscopy changes in crystal structure were detected depending on the type of crystallization.
Keywords: naphthalene, diphenyl, dibenzyl, thermal analysis, melt overheat, subcooling, equilibrium and nonequilibrium crystallization, crystal structure, crystallization parameters.
Antonov A.S., Mikhailova O.V., Voronova E.A., Sdobnyakov N.Yu..
ON THE TECHNIQUE OF PREPARING SAMPLES TO STUDY FRACTAL DIMENSION AND ELECTRICAL PROPERTIES OF SAMPLES USING A SCANNING TUNNELING MICROSCOPE – page 15
Abstract: In this paper the technique of preparation of samples for the study of fractal dimension and obtaining the current-voltage characteristics using a scanning tunneling microscope has been demonstrated.
Keywords: sample preparation, scanning tunneling microscopy (STM), fractal dimension, current- voltage characteristics.
Arsent’ev M.Yu.., Tikhonov P.A., Kalinina M.V., Egorova T.L., Shmigel A.V.
COMPUTER MODELLING METHODS FOR PREDICTING PERFORMANCE OF CATHODE MATERIALS FOR LITHIUM-ION BATTERIES – page 22
Abstract: Electrical conductivity, in particular ionic conductivity, is one of the major obstacles for further improvement of lithium-ion batteries and is expected to remain so in the foreseeable future. Without the high ionic conductivity of LiCoO2 it would not be possible to create Li-ion batteries based on it. Computer simulation is an important and critical component for the search of the best materials for Li-batteries. Increasing productivity while maintaining the accuracy of the calculations is the main condition for the selection of materials. In this study, we propose a new method based on the combined use of methods of crystal analysis and density functional theory. This method allows to plot topologies of the most energetically favorable migration paths and to analyze the value of the radius of channels without the use of resource-intensive computations.
Keywords: lithium ion batteries, supercapacitors.
Barakhtin B.K.
THE POLYSCALE TRANSFORMATION FEATURES IN THE STEELS AND ALLOYS STRUCTURES AT THE HOT PRESS CONDITIONS – page 29
Abstract: The results of the FSS steels and alloys hot pressing at T>0,5Tmelt and range ε′ from 10 to 10-3 s-1 are presented. At σ(ε) maps the auto oscillations stress were revealed. The dissipative mechanical energy estimates and structure investigations results have showed to auto oscillations by non equilibrium deform simultaneously at micro-, mezo- and macroscopic structures levels had caused. The structures transformations are self-organized as oscillation form on the chemical composition and the hot pressure regimes dependence.
Keywords: hot plastic deform, non equilibrium, mechanical energy dissipation, oscillation, structure self-organization.
Belenkov E.A., Tingaev M.I.
FORMATION OF HYBRID CARBON sp2 AND sp3 PHASES FROM GRAPHENE LAYERS L4-8 – page 41
Abstract: In this paper research of carbon compounds is connected, which can be obtained as a result of partial cross-linking of graphene layers L4−8 . It is established that after cross-linking and geometry optimization of graphene layers L4−8 only diamond-like phase or the original graphene layers L4−8 can be obtained.
Keywords: carbon, diamond, graphene, crystalline structure.
Belenkov E.A., Kochengin A.E.
BAND STRUCTURE CALCULATIONS OF GRAPHENE POLYTYPES – page 47
Abstract: In this paper optimized structure of graphene layers L6, L3−12, L4−8, L4−6−12 and their band structure were calculated geometrically and by DFT.
Keywords: graphene, polytypism, band structure, modeling.
Belenkova T.E., Chernov V.M.
ELECTRONIC STRUCTURE OF LAYERED COMPOUNDS WHICH CONSISTS OF TWO- AND TRICOORDINATED CARBON ATOMS – page 53
Abstract: In this paper the electronic structure of five major structural modification of graphyne: α-, β1-, β2-, γ1- and γ2- graphyne were calculated by method of density functional theory.
Keywords: polymorphism, carbon, graphene, graphyne, electronic structure, modeling.
Brylkin Yu..V.
FRACTAL STRUCTURE OF TITANIUM NITRITE DEPOSITED ON STAINLESS STEEL SUBSTRATE – page 59
Abstract: On the basis of images obtained using scanning tunneling microscope, it was shown that the fractal dimension can be considered as some universal surface characteristic of the titanium nitrite, deposited on stainless steel.
Keywords: fractal, scanning tunneling microscopy, surface topology.
Burtsev A.A.
MODEL OF CRYSTALLIZATION AS THERMODYNAMICAL PARAMETERS FLUCTUATION – page 66
Abstract: In this thesis self-organization processes under crystallization of sodium hydroxide NaOH while drying droplets of different volumes on a glass substrate has been investigated. Similar complex crystal structures arise in the action of laser radiation on the surface of metals. Theoretical model includes the mathematical description of non-stationary fluctuations of thermodynamical parameters.
Keywords: change of phase, crystallization, dendritic arborescent crystals, fluctuations.
Voropaev S.A., Dnestrovsky A.Yu.., Podolskaya E.A., Dushenko N.V.
N-DIAMOND: BOND MECHANICS – page 74
Abstract: Results of the synthesis of N -diamond in experiments with cavitation in carbon containing liquids are presented. A mechanical model of the chemical bonds between carbon atoms in the diamond with the availability of a stable FCC crystal lattice structure is developed.
Keywords: diamond, n-diamond, FCC-carbon, cavitation, the interaction potential.
Gerasimova E.S., Vladimirova E.V., Vasilyev B.G., Karpova T.S., Haliullina A.Sh..
OBTAINING METAL COVERINGS AND THEIR PROPERTIES STUDYING – page 82
Abstract: Properties of metals films ( Cu , Fe , Ni , Co ) obtained by thermohydrolysis in the recovery atmosphere on different bases are studied.
Keywords: Cu , Fe , Ni , Co covering, thermohydrolysis, morphology, phase composition, X-ray diffraction method, electron microscopy.
Grebeshkov V.V., Smolyakov V.M.
«STRUCTURE OF ALKYNES C2H2 – C9H16 HEAT OF VAPORIZATION» CORRELATION – page 87
Abstract: To investigate the quantitative correlation «structure of 132 alkynes C2H2−C9H16 – property», topological indexes χ Randich and ∆i3 were used. Then using the two-parameter functions, quantitative correlation «structure of alkynes – property» are investigated According to the obtained formulas, numerical calculations of the heats of vaporization were found for alkynes LHTK C2H2−C9H16 at normal boiling point not studied experimentally.
Keywords: topological index, alkynes, heat of vaporization, correlations «TI-alkyne property».
Gribanov E.N., Markov O.I., Khripunov Yu..V.
MODELING OF CLUSTERS Bi8-nSbn – page 95
Abstract: In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth-antimony Bi8 , Bi7Sb1 , Bi6Sb2 , Bi5Sb3 , Bi4Sb4 . Bi3Sb5 , Bi2Sb6 , Bi1Sb7 , Sb8 are presented.
Keywords: cluster, bismuth, antimony semiconductor – semimetal transition.
Gudieva O.V., Kambolov D.A., Korotkov P.K., Sozaev V.A.
SIZE EFFECT OF TEMPERATURE ON CONTACT MELTING OF SMALL- DIMENSIONAL PHASES – page 101
Abstract: The attempt to derive the relation for the temperature of contact melting of small-dimensional phases (nanoparticles, nanofilms) has been made with account for the A.I. Rusanov size dependence of the surface tension of nanoparticles.
Keywords: size effect, surface energy, temperature of contact melting, nanofilms, nanoparticles, nanowires.
Dikusar E.A., Zelenkovskii V.M., Pushkarchuk A.L., Potkin V.I., Rudakov D.A., Kilin S.J., Soldatov A.G., Kuten S.A., Khmialeuski A.N., Babicheu L.F.
QUANTUM CHEMICAL DESIGNING OF ENDOHEDRAL CONTAINING INDIUM DERIVATIVES OF BUCKMINSTER FULLERENE C60 AND C70 FOR DEVELOPMENT RADIONUCLIDE NANOSIZED AGENTS THAT DESTROY A TUMOR – page 105
Abstract: In this work a simulation was performed of the electronic structure and geometry of endohedral containing indium derivatives of Buckminster fullerene C60 and C70 and monoester – a heterocyclic carboxylic acid derivative.
Keywords: electronic structure simulation, endohedral containing Indium derivatives of Buckminster fullerene, agents that destroy a tumor.
Ivanov V.I., Simakov S.R.
PHOTOINDUCED CHANGES OF OPTICAL CONSTANTS IN CHALCOGENIDE GLASS SEMICONDUCTORS – page 116
Abstract: The results of an experimental research of the photoinduced optical constants change in As2Se3 films are described at different temperatures of exhibiting. It is shown, that the basic experimental dependences describing photoinduced changes of optical constants are coordinated with model of the microheterogeneous environment with a local warming up of microareas.
Keywords: chalcogenide semiconductors, photoinduced changes, optical constants.
Ivanova G.D., Kirjushina S.I., Mjagotin A.V.
DYNAMIC HOLOGRAMS EFFICIENCY IN A NANOSUSPENSION – page 122
Abstract: A theoretical analysis of the dynamic holograms efficiency in the dispersion liquid medium with electrostrictive nonlinearity is carried out. The amplitudes of the first harmonics depends on the intensity of the light at a nonlinear regime.
Keywords: electrostriction, dispersion liquid, dynamic holography.
Ilves V.G., Sokovnin S.Yu.., Murzakaev A.M.
PROPERTIES OF AMORPHOUS NANO-SILICA OBTAINED BY PULSED ELECTRON EVAPORATION – page 126
Abstract: In this work the amorphous nanopowder SiO2 with a specific surface 154 m2/g was produced by the method of pulsed electron beam evaporation of target from pyrogenic amorphous NP Aerosil 90 (90 m2/g). Nanoparticles of NP SiO2 showed the improved magnetic and thermal properties in comparison with NP Aerosil 90. Possible reasons of emergence d0 ferromagnetism at the room temperature in amorphous NP SiO2 are discussed.
Keywords: pulsed electron beam, nanopowder 2 SiO , Aerosil 90, 0 d ferromagnetism 2 SiO .
Kalazhokov Z.Kh.., Kalazhokov Z.Kh.., Khatsukova R.I., Sherieva E.Kh.., Kalazhokov Kh..Kh..
CALCULATION OF SURFACE TENSION ISOTHERMS, ADSORPTION AND SURFACE CONCENTRATIONS OF ALLOY COMPONENTS OF BINARY LITHIUM SODIUM SYSTEM IN SOLID STATE – page 133
Abstract: It is suggested a method to estimate values of surface thermodynamic parameters: surface tension, adsorption and surface concentrations of components in solid state by the electron work function. In the example of Li-Na system was shown that sodium is surface active with regard to lithium in solid state, and the values of some parameters in solid state exceed several times the appropriate parameters in liquid state.
Keywords: surface tension, adsorption, work function, surface concentration.
Karmokov A.M., Molokanov O.A., Molokanova O.O., Shomakhov Z.V.
INVESTIGATION OF ELECTROPHYSICAL PROPERTIES OF LEAD SILICATE GLASSES C87-2 – page 138
Abstract: We experimentally investigated the temperature dependence of the electrical conductivity and the kinetics of lead-silicate glass C87-2. The influence of mass transfer under the influence of an electric field on the electrical conductivity was also. evaluated via the dependence of the size of nanocrystals on the time of isothermal annealing.
Keywords: isothermal annealing, kinetics of the conductivity of lead-silicate glass, structural transformations, specific conductivity, phase formation, the activation energy of conduction.
Karmokova R.Yu.., Karmokov A.M.
IMPURITY REDISTRIBUTION IN THE ALUMINUM MELT RESULTING ACOUSTIC IMPACT – page 144
Abstract: In this paper a study of redistribution of impurities after aluminum acoustic impact frequency of 5 and 15 kHz on its melt is performed.
Keywords: aluminum, acoustic impact, cavitation bubbles segregation.
Kashezhev A.Z., Kutuev R.A., Manukyants A.R., Ponegev M.Kh.., Sozaev V.A., Shermetov A.Kh..
POLYTHERMS OF ANGLES OF WETTING OF POROUS NICKEL BY TIN-BARIUM AND INDIUM-SODIUM MELTS – page 149
Abstract: The polytherms of angles of wetting of the porous carbonyl nickel (with 30% porosity) by tin-barium and indium-sodium melts have been studied for the first time. The temperature thresholds of the beginning of wetting have been discovered:T > 475° C in case of tin-barium melts and T > 250° C in case of indium-sodium ones. The bunch-shaped arrangements of intermetallics In8Na5 with sizes 7-9 microns have been revealed on the surface of the porous nickel wetted by the melt In – 0,5 wt.% Na using the raster electron microscopy.
Keywords: angles of wetting, polytherms, tin-barium and indium-sodium melts, porous nickel, morphology of surface.
Kidyarov B.I.
NANO-STAGE MECHANISM OF CRYSTAL NUCLEATION KINETICS FROM LIQUID PHASE – page 155
Abstract: The set of experimental data, vouched for crystal nucleation by stages from liquid phase, has been collected. The initial stage includes a formation some metastable phase, and last stage – a formation of stable phase. The influence of such crystal nucleation mechanism on process kinetics and formation of defect or perfect crystals has been noted.
Keywords: nucleation, nano-stage mechanism, metastable and stable phases, melting-crystallization temperatures, dimensional dependence.
Klopotov A.A., Ivanov Yu..F., Petrikova E.A., Teresov A.D., Gromov V.E., Budovskih E.A.
STRUCTURAL-PHASE STATE OF THE SURFACE LAYER OF AI-SI ALLOY AFTER ELECTRON-ION-PLASMA TREATMENT – page 162
Abstract: The results of silumin surface modification by combined method including irradiation by plasma produced in the electric explosion of conductive material followed by a pulsed electron beam treatment are presented. The formation of a multilayer polyphase sub-micro and nanoscale structure with high mechanical and tribological properties is revealed. The results obtained are discussed from the viewpoint of thermodynamics.
Keywords: silumin, electroexplosive alloying, high-intensity pulsed electron beam, structure, properties, phase diagram.
Knat’ko M.V., Lapushkin M.M.
SURFACE PHOTOEMISSION OF THE K / W(100) SYSTEM UNDER O2 – page 171
Abstract: The coadsorption of potassium and oxygen on W (100) by the threshold photoemission spectroscopy was studied. It is shown that coadsorption of potassium and oxygen on the W (100) leads to the formation a dielectric layer with a possible stoichiometry K2O2 .
Keywords: threshold photoemission spectroscopy, adsorption, surface states, metal oxides.
Kovalevskii S.V., Kalashnikov I.E.
STUDY OF DISPERSION PHENOMENA OF A NANOSTRUCTURED SHUNGITE ROCK – page 178
Abstract: Dispersion phenomena of a nanostructured shungite rock have been studied in different fluids. Dispersion was shown to be useful for classification of nanostructured shungite rocks by specified constituents and can be suggested as pretreatment techniques for obtaining of filling and modifying agents and using those in metal-matrix composite materials.
Keywords: shungite rock, nano-structurization, metall-matrix composites, dispersion, X-ray diffraction analysis, Raman spectroscopy, electron microscopy.
Kozadaev K.V., Goncharov V.K., Mikitchuk A.P., Prohorovich M.A.
LASER SYNTHESIS AND OPTICAL DIAGNOSTICS OF SILVER PLASMONIC NANOSTRUCTURES ON THE GLASS SURFACE – page 186
Abstract: The present paper is dedicated to description of formation method for surface silver nanostructures during the laser erosion of metal target under atmospheric pressure. The obtained monolayer of silver nanoparticles is investigated by implementation of the methods of SEM, AFM and spectral analysis of PPR band.
Keywords: laser synthesis, monolayer of silver nanoparticles, surface plasmon resonance.
Kolosov A.Yu.., Sokolov D.N., Sdobnyakov N.Yu.., Kharitonova M.A.
DETERMINE THE OPTIMUM PARAMETERS OF THE SYSTEM FOR CREATING GOLD NANOSCALE CONTACTS BETWEEN TRACKS OF NANOSCALE BUSES – page 193
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, gold nanoparticles, coalescence, Monte-Carlo method, Gupta potential, phase transition, stability.
Koscheev A.P., Gorokhov P.V., Perov A.A., Khatipov S.A.
THERMAL DECOMPOSITION OF POLYMER COMPOSITE OF POLYTETRAFLUOROETHYLENE AND DETONATION NANODIAMONDS – page 202
Abstract: The effect of nanodiamond filler on the thermal decomposition of polytetrafluoroethylene composites under vacuum pyrolysis was studied by means of thermodesoption mass spectrometry. The results indicate that the presence of nanodiamonds affects both the temperature profiles and the chemical composition of decomposition products.
Keywords: polytetrafluoroethylene composites, detonation nanodiamond, thermal destruction, thermodesorption mass spectrometry.
Koscheev A.P., Perov A.A., Gorokhov P.V., Tereshenkov A.V., Chukov N.A., Khatipov S.A.
EFFECT OF SURFACE CHEMISTRY OF NANODIAMOND FILLER ON THE PROPERTIES OF POLYTETRAFLUOROETHYLENE COMPOSITES – page 208
Abstract: The tribology properties of polymer composites of polytetrafluoroethylene filled with detonation nanodiamonds of various types were studied. The composite properties were found to depend on the oxygen-containing groups on nanodiamond surface. The direct evidence of chemical interaction of nanodiamond with polymer matrix during preparation (sintering stage) of composite was obtained.
Keywords: polytetrafluoroethylene composites, nanodiamond, surface chemistry, thermodesorption mass spectrometry.
Krut’ko V.K., Kulak A.I., Musskaya O.N., Lesnikovich L.A., Ulasevich S.A.
ELECTROCHEMICAL DEPOSITION OF CALCIUM PHOSPHATE COATINGS ONTO TITANIUM AND CARBON SUBSTRATES – page 214
Abstract: The calcium phosphate coatings on titanium and carbon (fabric, felt) substrates have been
obtained using electrochemical deposition in CaCl2 − NH4H2PO4 water electrolyte at рН 3,2 − 3,6
and room temperature. In accordance with XRD data it was determined that the calcium phosphate
coatings consist of brushite CaHPO4 ⋅ 2H2O, α -tricalcium phosphate Ca3(PO4)2 and additional
amount of octacalcium phosphate phase Ca8H2(PO4)6 ⋅ 5H2O on carbon substrates.
Keywords: calcium phosphates, biocompatible coatings, electrodeposition.
Krimshokalova D.A., Ashkhotova I.B., Ashkhotov O.G.
ELECTRON-STIMULATED OXIDATION OF THE SURFACE POLYCRYSTALLINE THALLIUM – page 220
Abstract: In this paper, using Auger electron spectroscopy and electron energy-loss spectroscopy the kinetics of oxygen adsorption on thallium was studied in two cases: under continuous electron irradiation (100-1000 eV) and without depending on the exposure time in oxygen at a partial pressure oxygen 10−6 Torr at room temperature.
Keywords: exposure, electrons, energy, spectroscopy, surface oxidation kinetics, radiation, adsorption, concentration, monolayer, thallium.
Livashvily A.I., Ivanova G.D., Khe V.K.
A STATIONARY THERMAL LENS RESPONSE OF A NANOLIQUID – page 227
Abstract: The stationary two-dimensional thermodiffusion in a two component medium in the Gaussian beam radiation field was analyzed. The expression for a thermo-lens medium response is obtained.
Keywords: thermal lens, thermodiffusion, two components medium.
Lukyanov A.V., Churakova A.A., Ganeev A.V., Sitdikov V.D., Gunderov D.V.
STRUCTURE REFINEMENT PECULARITIES AND SOLID SOLUTION FORMATION IN THE CAST Cu – Fe ALLOY, SUBJECTED TO SEVERE PLASTIC DEFORMATION – page 231
Abstract: The effect of high pressure torsion (HPT) on the microstructure of Cu – Fe 36% wt alloy has been studied. The initial Cu – Fe alloy has a dendritic structure, the length of dendrites is up to 100 µm. As a result of HPT (20 anvil rotations at 400°C ) the nanostructured state is formed. The average grain size of the Cu − and α − Fe is 60 and 35 nm correspondingly. The refinement of α − Fe dendrites occurs, and a microstructure with Fe inclusions with a size from 0,1 to 5 µm distributed in the copper matrix forms. A volume fraction of the Fe phase reduces from initial 37% up to 15% after HPT. The concentration of copper in the lattice dissolved iron reaches 20%. Subsequent annealing at 700°C for 1 hour results in some coarsening of α − Fe particles, as compared to the state after HPT. However, the dendritic structure typical of the cast alloy does not recover; it remains dispersed with a size of α − Fe particles less than 20 µm. As a result of HPT the alloy microhardness increased from 1800 to 4000 MPa. The subsequent annealing at T = 700°C decreased the microhardness to 2700 MPa, but this value is 1,5 times higher than that in the initial as-cast state.
Keywords: nanocomposite, high pressure torsion deformation, Cu Fe − alloy.
Magomedov M.N.
ON THE DEPENDENCIES OF THE COEFFICIENT OF THERMAL EXPANSION VERSUS SIZE AND SHAPE OF NANOCRYSTAL – page 239
Abstract: A model of nanocrystal in the form of a rectangular parallelepiped with a variable surface shape (RP-model) is used to study of the dependencies of the coefficient of thermal expansion (αp) versus size and surface shape of the nanocrystal of the simple matter. The calculations for the nanocrystal of silicon have shown that αp increases at reduction N, moreover at reduction of the temperature the dependency αp (N) is increasing. At the isomorphous reduction N along isotherm of 100K the function αp (N) at defined size (for cube N ≅1125) passes from the negative into the positive field.
Keywords: nanocrystal, size, shape of the surfaces, thermal expansion.
Manukovskaya D.V., Sidorov N.V., Palatnikov M.N., Starodub O.R.
FRACTAL ANALYSIS OF PHOTOINDICED LIGHT SCATTERING PICTURES IN LiNbO3 CRYSTALS – page 247
Abstract: The dynamics of laser-induced defects in different layers of photoinduced light scattering (PILS) pictures in lithium niobate was researched by analysis of fractal dimension of PILS picture layers. Stoichiometric LiNbO3 crystal had different genesis. This method was compared with the method of measurement of PILS indicatrix opening angle. The transition of energy between PILS layers was detected.
Keywords: lithium niobate, photoinduced light scattering, laser-induced defects, fractal dimension.
Markaryan E.S.
FORMING DISSIPATIVE STRUCTURES IN POROUS ONODIC OXIDE OF ALUMINA – page 253
Abstract: In this paper we consider the processes of the formation of dissipative structures in porous anodic oxide on alumina. Using the theory of bifurcations due regularity of the formation oxide. Were obtained depending on the characteristic of the growth kinetics of anodic oxide. Spatio-temporal ordering is regarded as a self-oscillating and auto-wave processes.
Keywords: anodic aluminum oxide, growth kinetics, dissipative structures, bifurcation point.
Murtazaev A.K., Ramazanov M.K., Badiev M.K.
PHASE TRANSITIONS IN THE FRUSTRATED ISING MODEL ON A SQUARE LATTICE WITH NEAREST NEIGHBOR INTERACTIONS – page 261
Abstract: The phase transitions in the two-dimensional Ising model on a square lattice are studied using a replica algorithm, the Monte Carlo method, and histogram analysis with allowance for the next-nearest-neighbor interactions in the range 0,1≤ r ≤1,0 . A phase diagram is constructed for the dependence of the critical temperature on the next-nearest-neighbor interaction.
Keywords: Monte Carlo, Izing model, phase transition, antiferromagnetic frustration.
Myasnichenko V.S., Sdobnyakov N.Yu..
MATHEMATICAL MODEL OF DIRECTED GROWTH OF THE REGULAR FCC CLUSTER WITH A CENTRAL ATOM – page 267
Abstract: In this paper clusters of the FCC structure with short-range interaction forces between atoms have been considered. The interaction only between nearest neighbors has been taken into account. Algebraic relations for the number of atoms and the number of bonds between neighbors in the cluster have been obtained, it has been allowed to evaluate the surface energy of the cluster in an analytical form.
Keywords: FCC lattice, cluster, coordination number, surface.
Nagorny Y.E., Akavity A.V., Repchenkov V.I.
CALCULATION OF STRESS-STRAIN STATE OF STRETCHING NANOTUBES WITH DEFECTS – page 273
Abstract: This paper presents the results of numerical calculation and analysis of the stress-strain state of a regular straight single-walled open carbon nanotube with vacancies in tension.
Keywords: carbon nanotubes, defects, vacancies, stress-strain state.
Nguyen A.T.
MAGNETIC PROPERTIES OF GARNET Y3Fe5O12 NANOCRYSTALS PREPARED BY COPRECIPITATION METHOD – page 280
Abstract: Yttrium iron garnet Y3Fe5O12 nanocrystalline powders were synthesized by simultaneously dehydrating of hydroxide of iron (III) and yttrium, and then heating in the air environment. Garnet Y3Fe5O12 nanocrystals at the size of 30 nm formed after calcinating up to 775°C had large saturation and high coercive force ( Hc = 60 Oe).
Keywords: coprecipitation method, magnetic properties, nanocrystal, garnet ferrite, Y Fe O 3 5 12 ..
Nilov D.Yu.., Smolyakov V.M.
QUANTITATIVE CORRELATION «STRUCTURE DIALKENES C4H6 – C10H18 – THE HEAT OF VAPORIZATION» – page 287
Abstract: To investigate the quantitative correlation «structure of 1012 dialkenes C4H6 −C10H18 – property» topological indices χ Gi=Gj and ψ were used. Using the two-parameter functions quantitative correlation «dialkenes structure – property» are investigated. According to the obtained formulas, numerical calculations of the heats of vaporization at normal boiling point LHTK dialkens C4H6 −C10H18 not studied experimentally. Dependences «dialkenes structure – property» are considered.
Keywords: topological index, dialkyl, heat of vaporization, correlations «TI-dialkyl property».
Pankin N.A.
ATOMIC STRUCTURE OF CLUSTERS ZIRCONIUM ZrN MOLECULAR DYNAMICS SIMULATION – page 295
Abstract: Various isomers of free clusters of zirconium ZrN ( N = 4 ÷ 15) were studied. The results were obtained using molecular dynamics simulation and many-body Clery and Rosato interaction potential. The average length and the binding energy, the coordination number and the frequency of occurrence of various isomers were calculated.
Keywords: clusters of zirconium, classical molecular dynamics, many-body potential, atomic structure.
Petrik G.G.
NEW POTENTIAL OF INTERPARTICLE INTERACTION ON THE BASIS OF SHORT MODEL OF SPHERICAL SHELLS – page 301
Abstract: Study of analytical and computational capabilities for the molecular model of spherical shells has been continued. New results have been obtained. It is found that two terms mainly contribute to the potential of spherical shells (eight contributions). Calculations show that for all values of model objects rigidity it is fully justified the complete replacement of adequate potential of spherical shells by the truncated potential corresponding to the interaction of near arc-“dipoles”. This makes it possible to apply more simple function for computer calculations.
Keywords: modeling, molecular model, potential of spherical shells, model potentials, parameters, singular points, truncated potential.
Polukhin A.V., Mitrofanova N.S., Kurbanova E.D.
INTERFACE FORMING WITH MUTUAL SUPERPOSITION OF D-METAL CLUSTER SURFACES AND MONOLAYERS OF GRAPHENE, SILICENE AND GERMANENE – page 311
Abstract: Analyzing MD simulation data on the thermic evolution of transition metal nanoclusters (transition metals: Pd , Ni , Cu ) deposited on graphene substrates specificities have been revealed of such main factors of melting processes and premelting stage including as the nucleation and the kinetic activation of upper cluster shell fluidization and coordination transformation especially in contact interlayer zones of grain transition metals nanocluster/graphene interfaces with different cohesive energies. The following sharp thermostability decreasing of clusters as the consisting and functional interactive units of the whole effective electronic and catalytic systems has been also displayed.
Keywords: nanoclusters, MD simulation, interlayer surface zone (interface) of metal/graphene, graphene substrate.
Rusinov P.O., Blednova Zh..M.
STRUCTURAL AND TECHNOLOGICAL DEVELOPMENT OF SURFACE LAYERS OF SHAPE MEMORY MATERIALS. HIGH SPEED FLAME SPRAYING – page 322
Abstract: A universal system for the preparation of nanostructured coatings with shape memory effect, a coating and the necessary post-processing are considered. Control parameters of the surface modification of steel material with shape memory effect, controlling the structural state of the material, are found.
Keywords: shape memory effect, high-speed flame spraying, nanostructure, nikelidtitanium.
Samsonov V.M.
CORRESPONDING STATES LAW FOR SIZE DEPENDENCE OF MELTING TEMPERATURE – page 330
Abstract: Size dependence of the nanocluster melting temperature Tm has been analyzed using some similarity considerations and generalized Thomson’s formula Tm = Tm(∞) (1 −α/R) where R is the particle radius, Tm(∞) is the macroscopic melting temperature and α is a parameter having the dimension of length and being the reduction parameter for R . Using Thomson’s formula and extrapolation to Tm = 0K , the parameter α was calculated for nanoclusters of several metals with different types of lattice. It has been found that in most cases this parameter is close in magnitude to the first coordination sphere radius.
Keywords: melting temperature, size dependence, metal nanoclusters, thermodynamic similarity theory.
Sviridova T.V., Logvinovich A.S., Kondratjuk A.V., Sviridov D.V.
SONOCHEMICAL IMMOBILIZATION OF NANOCLUSTERS OF MOLYBDENUM OXIDE ON THE NICKEL SURFACE – page 335
Abstract: The paper deals with the sonochemical modification of the surface of galvanic nickel plating with nanoclusters resulting from the polycondensation of oxo-acid (with the use of the molybdic acid as the example). The results of the investigation of thus obtained metal-oxide film nanocomposite are presented.
Keywords: metal-oxide clusters, oligomers, molybdic acid, sonochemical synthesis, electrochemical nickel coatings.
Sdobnyakov N.Yu.., Sokolov D.N., Myasnichenko V.S., Bazulev A.N.
САLCULATION OF THE HEAT OF FUSION AND THE HEAT OF FREEZING SIZE DEPENDENCIES FOR METAL NANOPARTICLES – page 342
Abstract: On the basis of temperature dependencies of internal energy the size dependences of heat of fusion and heat of freezing for gold, cuprum, aluminum and cobalt nanoclusters have been calculated. For the simulation the Monte-Carlo method has been used and interaction between atoms has been described by many-body Gupta potential.
Keywords: heat of fusion, heat of freezing, Monte-Carlo method, Gupta potential, metal nanoclusters.
Sdobnyakov N.Yu.., Novozhilov N.V., Antonov A.S., Voronova E.A., Mikhailova O.V.
INVESTIGATION OF THICKNESS DEPENDENCES OF REFRACTIVE INDEX FOR NANOSIZED ACETONE FILM BY ELLIPSOMETRIC METHOD – page 349
Abstract: On the basis of analyzing the spectrum of the ellipsometric angles ψ and ∆ the investigation of thickness dependence of refractive index for nanosized acetone films on silicon surface using the photometric spectroellipsometer was carried out.
Keywords: photometric spectroellipsometer, nanosized acetone films, refractive index, thickness dependence.
Sdobnyakov N.Yu.., Khazitonova M.A., Andriychuk A.P., Bazulev A.N., Kartashov I.V., Komarov P.V., Sokolov D.N.
INVESTIGATION OF THE STRUCTURAL CHARACTERISTICS OF THE COPPER NANOCLUSTERS IN MELTING/CRYSSTALLIZATION PROCESS – page 353
Abstract: In this work the investigation of the structural characteristics of the copper nanoclusters in the melting/crystallization process has been carried out. The possibility of the determination of the phase transition temperature has been shown by the temperature dependence of the mean value of the first coordination number. The process of the forming FCC/HCP structures for copper nanoclusters during melting and crystallization has been described.
Keywords: copper nanoclusters, melting and crystallization, Monte-Carlo method, Gupta potential, first coordination number, local density, FCC structure, HCP structure.
Sdobnyakov N.Yu.., Myasnichenko V.S., Andriychuk A.P., Sokolov D.N.
EFFECT OF THE STRUCTURE AND SYMMETRY ON THE THERMODYNAMIC PROPERTIES OF NANOPARTICLES WITH THE «MAGIC» NUMBER OF ATOMS – page 362
Abstract: The investigation of the thermodynamic characteristics of the gold nanoclusters with «magic» numbers of atoms in melting/crystallization phase transition has been carried out. Using the temperature dependence of the specific internal energy of nanoclusters, the melting temperature has been determined.
Keywords: nanoclusters, phase transition, melting temperature, «magic» numbers.
Smolyakov V.M., Sokolov V.D., Nilov D.Yu.., Grebeshkov V.V.
[C60] – FULLERENE. COUNTING AND ORDERING ISOMER OF SUBSTITUTIONS ON THE TOPS, EDGES, AND FACES – page 370
Abstract: This paper discusses the substitution isomers on vertices, edges and faces of the [C60] fullerene. The derivation of the isomers based on Polya theorem. Installed formula symmetry Z , generating functions for determining the number of chiral and non-chiral isomers substitution distribution isomers families ρ(m) m , and depending on the number m of seats substitution. By additive scheme calculated thermodynamic properties ( ∆ fH°298 , S°298 , C°p298 , ∆Hsubl , ∆fG°298 , lgK298 ) gaseous [C60] – [C100] -fullerens.
Keywords: fullerenes, counting and ordering of isomers replacement elements and symmetry operations, generating functions, chirality, achiral.
Stolyarov V.V.
BULK AND SURFACE NANOSTRUCTURING OF TITANIUM BASED ALLOYS – page 379
Abstract: The paper is a brief review of structure refinement deformation methods for bulk samples of titanium alloys with different nature. Typical microstructures of alloys in nanostructured and ultrafine-grained state are demonstrated.
Keywords: microstructure, deformation, rolling, pressing, forging.
Ouglev P.N., Ouglev S.N.
PRELIMINARY MATHEMATICAL MODEL OF A STRATIFICATION OF METAL MELTS IN CAPILLARIES – page 390
Abstract: The preliminary mathematical model of the stratification process based on assumed special properties of mononuclear skin (interphase layer) of a melt describing satisfactory all experimental results on stratification of metal melts in capillaries is proposed. The model uses Landay’s equation for the barometric stratification, and the first order kinetic equation as well.
Keywords: stratification of metal melts, cluster, barometric equation, interface fluidity.
Ouglev N.P.
EXPERIMENTAL TESTING OF CLUSTERS STABILITY IN METAL MELTS – page 397
Abstract: Effect of conservation the cluster structure of metal melts dew to cooling from 730°C to 230°C is researched. The dimension of clusters does not advance to equilibrium size during two hours attached to 230°C . This fact shows the kinetic difficulties to change the mass of clusters and ring liquid metal. The results also show indirectly the existence of clear-cut boundary between clusters and surround melt.
Keywords: metal melts, cluster, barometric distribution, the bundle in the capillary, the inheritance of the structure.
Umreiko D.S., Vileishikova E.V., Zajogin A.P., Komyak A.I., Umreiko S.D.
SPECTRAL STUDIES OF THE PHOTOCHEMICAL FORMATION OF THE VARIABLE VALENCE URANIUM COMPLEXES IN ACETONE WITH DMSO – page 402
Abstract: Using the electronic and IR absorption methods, the photochemical formation processes of the nanoclusters of three-, tetra-, and pentavalent uranium with organic ligands on LED illumination (430 − 450 nm) of the solutions of UO2(ClO4)⋅5H2O with DMSO in acetone have been studied. The possibility for deposition of the tetra- and pentavalent-uranium complexes onto the glass substrate has been established.
Keywords: spectral analysis, uranium complexes, uranyl nitrate, uranyl perchlorate, band intensities, organic ligands.
Fadaijan A.R., Bazzal Kh.., Voropay E.S., Zajogin A.P.
SPECTRAL STUDIES OF THE AlO AND AlN RADICALS FORMATION PROCESSES IN THE PLASMA WHEN OXIDIZED ALUMINUM IS SUBJECTED TO SERIES OF DOUBLE LASER PULSES – page 409
Abstract: The effect of an additional laser pulse on the desired formation of the component and charge composition of the surface laser plasma has been studied by the laser spark spectrometry method with the use of a LSS-1 spectrometer. The possibility to increase a portion of AlO and AlN radicals in the plasma when the target is subjected to a series of double laser pulses has been demonstrated. The influence exerted by laser parameters on the formation of the desired ionic and molecular composition of the plasma has been shown.
Keywords: spectral analysis, AlO and AlN radicals, double laser pulses, laser ablation, processes in the plasma.
Filonenko V.P., Zibrov I.P., Kuzin N.N., Trenikhin M.V.
TO THE QUESTION OF REACTIONARY INTERACTION IN B-C-N SYSTEM WITH A PRESSURE OF 12 GPa – page 415
Abstract: The paper presents experimental results of reacting between carbon nitride and amorphous boron under high pressure and temperature. It is shown that below the degradation temperature of carbon nitride get ordered graphite-like C3N4 phase fails. In a mixture with boron significantly impeded the formation of hetero-graphene phase. At a temperature of about 1500°C is formed finely diamond-like phase crystal size ranging from tens to hundreds of nanometers. Hetero-diamond cBCxN phase has a basic structure of cubic boron nitride in which carbon atoms are replaced atoms of boron and nitrogen.
Keywords: high pressure, carbon nitride, boron, reacting, hetero-diamond phase.
Khaliullina A.Sh.., Vassil’ev V.G., Vladimirova E.V., Pastukhove V.I., Karpova T.S., Gerasimova E.S.
INFLUENCE OF SODIUM CHLORIDE BARRIER ON THE SIZE AND PARTICLE MORPHOLOGY OF SYNTHESIZED COBALT OXIDE – page 424
Abstract: Powders of cobalt oxide consisting from different size and morphology particles have been obtained by methods of thermal hydrolysis, thermal hydrolysis with sodium chloride as a barrier and thermal decomposition of cobalt oxalate. The size and morphology of the particles in obtained powders were investigated to the dependence of synthesis method.
Keywords: thermohydrolisis, barrier, sodium chloride, cobalt oxalate, cobalt oxide, nanoparticles, morphology.
Shepelevich V.G.
STRUCTURE AND THERMAL STABILITY OF RAPIDLY SOLIDIFIED SN-IN-SB – page 430
Abstract: Results of investigation of phase composition, grain structure and of its change under the next annealling for Sn − In − Sb alloys are presented.
Keywords: rapidly solidification, foil, phase, grain, texture, coalescence, recrystallization.
Shimanovich D.L.
TECHNOLOGICAL METHODS FOR SYNTHESIS OF HIGH-ORDERED MEMBRANE NANOSTRUCTURED MATRICES BASED ON POROUS ANODIC ALUMINA – page 438
Abstract: Technological methods for the formation of 30–70 μm thick free porous one-layer Al2O3 membranes with open-ended modificated pores from 50 to 90 nm in diameters by a two-stage onesided anodization in oxalic acid electrolyte and combined method for the barrier layer removal were developed.
Keywords: aluminum, electrochemical anodization, porous alumina, barrier layer, membrane, nanostructured material.
Shurdumov G.K., Abazova Z.A., Kardanova Y.L., Shurdumov B.K.
DEVELOPMENT OF RATIONAL METHOD FOR THE SYNTHESIS OF NANOCRYSTALLINE Fe MOLYBDATES (3+) BASED ON THE SYSTEM Fe2(SO4)3Na2CO3 – MoO3 – page 444
Abstract: The paper presents theoretical and experimental data on the development of a rational method for producing powders of nanocrystalline Fe molybdates (3+) at a relatively low temperature (600 °C) in a relatively short time (40 min) with the yield of 99,85% of the basic substance of the brand «h.ch».
Keywords: Fe MoO , nanocrystal synthesis, identification.
Komarov P.V.
EVALUATION FORCES OF INTERACTION OF GOLD NANOPARTICLES AND DNA IN WATER SOLUTION – page 449
Abstract: Analytical evaluation of the interaction of gold nanoparticles with a diameter of 2 nm fragment of deoxyribonucleic acid has been performed at conditions of aqueous solution.
Keywords: gold nanoparticle, DNA, aqueous solution.