Enviar artigo por via de e-mail MODELING OF GOLD IN THE MODEL OF EMBEDDED ATOM
- Autores: Belashchenko D.K1
-
Afiliações:
- MISIS University of Science and Technology
- Edição: Volume 99, Nº 9 (2025)
- Páginas: 1394-1402
- Seção: ХЕМОИНФОРМАТИКА И КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ
- ##submission.dateSubmitted##: 25.12.2025
- ##submission.datePublished##: 15.09.2025
- URL: https://bakhtiniada.ru/0044-4537/article/view/362388
- DOI: https://doi.org/10.7868/S3034553725090135
- ID: 362388
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Resumo
Using pair correlation functions of liquid gold Waseda, the pair contributions to the EAM potentials at temperatures of 1423, 1573, 1773, and 1973 K are calculated using the Schommers algorithm. The parameters of the embedded potential were found taking into account the temperature dependence of the density, energy and compressibility of liquid gold. At 1973 K the diffraction data are not accurate enough for further calculations. It is shown that the EAM potential calculated at 1423 K allows us to build sufficiently adequate models of gold at temperatures up to 3000 K. The calculated self-diffusion coefficients are 25–30% lower than those obtained on the basis of the effective medium theory, but in general the computer calculations of atomic mobility agree quite well.
Sobre autores
D. Belashchenko
MISIS University of Science and Technology
Email: dkbel75@gmail.com
Moscow, Russia
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