Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Crystallization of bimetallic nanoparticles: effect of atomic size mismatch and external pressure

V.S. Myasnichenko1, P.M. Ershov1, S.S. Bogdanov1, K.G. Savina1, P.S. Matrenin2, N.Yu. Sdobnyakov1

1 Tver State University
2 Novosibirsk State Technical University

DOI: 10.26456/pcascnn/2020.12.274

Original article

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

  • Vladimir S. Myasnichenko – Researcher of the General Physics Department, Tver State University
  • Pavel M. Ershov – postgraduate student, General Physics Department, Tver State University
  • Sergei S. Bogdanov – postgraduate student, General Physics Department, Tver State University
  • Ksenia G. Savina – 4th year student, General Physics Department, Tver State University
  • Pavel S. Matrenin – Ph. D., Senior Lecturer of the «Power Supply Systems of Enterprises» Department, Novosibirsk State Technical University
  • Nickolay Yu. Sdobnyakov – Ph. D., Docent of the General Physics Department, Tver State University

Reference:

Myasnichenko, V.S. Crystallization of bimetallic nanoparticles: effect of atomic size mismatch and external pressure / V.S. Myasnichenko, P.M. Ershov, S.S. Bogdanov, K.G. Savina, P.S. Matrenin, N.Yu. Sdobnyakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 274-283. DOI: 10.26456/pcascnn/2020.12.274. (In Russian).

Full article (in Russian): download PDF file

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