Molecular Dynamics Calculation of the Self-Diffusion Coefficients in Molten LiF–RbBr and LiF–CsBr Mixtures

Abstract

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.