Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Identification of complex core-shell nanostructures from the radial distributions of the local density of components

I.V. Talyzin1, V.M. Samsonov1, S.S. Bogdanov1, N.Yu.. Sdobnyakov1, R.E. Grigoryev1, A.V. Pervikov2, I.V. Mishakov3

1 Tver State University
2 Institute of Strength Physics and Materials Science of Siberian Branch of Russian Academy of Sciences
3 Federal Research Center Boreskov Institute of Catalysis

DOI: 10.26456/pcascnn/2022.14.307

Original article

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

  • Igor V. Talyzin – Ph. D., Researcher, Management of Scientific Research, Tver State University
  • Vladimir M. Samsonov – Dr. Sc., Full Professor, General Physics Department, Tver State University
  • Sergei S. Bogdanov – Researcher, General Physics Department, Tver State University
  • Nickolay Yu.. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University
  • Roman E. Grigoryev – 1st year postgraduate student, General Physics Department, Tver State University
  • Aleksandr V. Pervikov – Ph. D., Researcher, Laboratory of Physical Chemistry of Ultrafine Materials, Institute of Strength Physics and Materials Science of Siberian Branch of Russian Academy of Sciences
  • Ilya V. Mishakov – Ph. D., Chief Researcher, Department of Materials Science and Functional Materials, Federal Research Center Boreskov Institute of Catalysis


Talyzin, I.V. Identification of complex core-shell nanostructures from the radial distributions of the local density of components / I.V. Talyzin, V.M. Samsonov, S.S. Bogdanov, N.Yu.. Sdobnyakov, R.E. Grigoryev, A.V. Pervikov, I.V. Mishakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 307-320. DOI: 10.26456/pcascnn/2022.14.307. (In Russian).

Full article (in Russian): download PDF file


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