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KIAM Preprint  83, Moscow, 2021
Authors: Mazhukin V.I., Koroleva O.N., Demin M.M., Aleksashkina A.A.
Atomistic modeling of the parameters of the critical region of gold using the liquid-vapor coexistence curve
Abstract:
The liquid-vapor coexistence curve for gold was obtained by molecular dynamics (MD) modeling and the critical parameters were determined: temperature, density and pressure. The interaction potential of particles of the embedded atom family EAM is used. The critical temperature Tcr was determined from the results of MD simulation using the method of the average cluster size in the critical region. To clarify the value of the critical density, the empirical rule of the rectilinear diameter was used. The comparison of the simulation results of this work with the results of the assessment of the critical parameters of gold by other authors using different approaches.
Keywords:
molecular dynamics modeling, liquid-vapor coexistence curve, critical parameters, gold
Publication language: russian,  pages: 16
Research direction:
Mathematical modelling in actual problems of science and technics
Russian source text:
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About authors:
  • Mazhukin Vladimir Ivanovich,  orcid.org/0000-0001-5590-3731KIAM RAS
  • Koroleva Olga Nikolaevna,  orcid.org/0000-0001-5292-1336KIAM RAS
  • Demin Mikhail Mikhailovich,  orcid.org/0000-0001-6662-7699KIAM RAS
  • Aleksashkina Anna Andreevna,  orcid.org/0000-0002-1138-7509KIAM RAS