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KIAM Preprint № 1, Moscow, 2020
Authors: Demin M. M., Aleksashkina A. A., Koroleva O. N.
Atomistic modeling of gold characteristics in the region of the melting-crystallization phase transition
Abstract:
In the temperature region of the melting-crystallization phase transition, the equilibrium properties of crystalline and molten gold are determined using molecular dynamics modeling (MDM). The pressure dependences of the specific heat of melting and the equilibrium melting temperature, the temperature dependences of the density, linear size of the sample, coefficient of linear expansion, enthalpy, and specific heat are determined. The obtained dependences of the properties of gold are approximated by polynomials of low degrees. The results of comparing the obtained characteristics of gold with experimental data show acceptable qualitative and quantitative agreement. Numerical and graphical information on the obtained properties and results of comparison with experimental data is presented.
Keywords:
atomistic modeling, phase transformations, gold, equilibrium thermophysical properties
Publication language: russian,  pages: 18
Research direction:
Mathematical modelling in actual problems of science and technics
Russian source text:
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About authors:
  • Demin Mikhail Mikhailovich,  orcid.org/0000-0001-6662-7699KIAM RAS
  • Aleksashkina Anna Andreevna,  orcid.org/0000-0002-1138-7509KIAM RAS
  • Koroleva Olga Nikolaevna,  orcid.org/0000-0001-5292-1336KIAM RAS