Molecular Dynamics Calculation of the Self-Diffusion Coefficients in Molten LiF–RbBr and LiF–CsBr Mixtures
- Autores: Kobelev M.1, Oleinik K.2, Tatarinov A.3
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Afiliações:
- Institute of High-Temperature Electrochemistry, Ural Branch
- Institute of Metallurgy, Ural Branch
- Institute of Physics and Technology
- Edição: Volume 2018, Nº 2 (2018)
- Páginas: 192-196
- Seção: Article
- URL: https://journals.rcsi.science/0036-0295/article/view/172332
- DOI: https://doi.org/10.1134/S0036029518020064
- ID: 172332
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Resumo
Classical molecular dynamics simulation is used to calculate the self-diffusion coefficients of the ions that make up reciprocal molten LiF–RbBr and LiF–CsBr mixtures at a temperature of 1420 K over the entire concentration range. The microscopic motion of the fluoride ion is shown to change qualitatively as a function of the nature of the cation forming the nearest environment. For example, the nearest environment of the fluoride ion in a reciprocal LiF–RbBr mixture at a low rubidium bromide concentration favors an increase in its self-diffusion coefficient despite the fact that the system density increases in this case.
Sobre autores
M. Kobelev
Institute of High-Temperature Electrochemistry, Ural Branch
Autor responsável pela correspondência
Email: M.Kobelev@ihte.uran.ru
Rússia, ul. Akademicheskaya 20, Yekaterinburg, 620137
K. Oleinik
Institute of Metallurgy, Ural Branch
Email: M.Kobelev@ihte.uran.ru
Rússia, ul. Amundsena 101, Yekaterinburg, 620016
A. Tatarinov
Institute of Physics and Technology
Email: M.Kobelev@ihte.uran.ru
Rússia, ul. Mira 19, Yekaterinburg, 620002