M. A. Kobelev, K. I. Oleinik, A. S. Tatarinov
ABSTRACT
The self-diffusion coefficients of the ions constituting the reciprocal molten LiF-RbBr and LiF-CsBr mixtures, which are located at a temperature of 1420 K throughout the concentration range within the framework of the classical molecular dynamics method, are calculated. It is shown that the character of the microscopic motion of the fluoride ion changes qualitatively depending on the nature of the cation forming the nearest environment. Thus, in the reciprocal molten LiF-RbBr mixture at low concentrations of rubidium bromide, the nearest environment of the fluoride ion contributes to an increase in its self-diffusion coefficient, in spite of the fact that the density of the system increases.
KEY WORDS
molten alkali halides, MD simulations, self-diffusion coefficients, rigid ion model.