Molecular-dynamic modeling of the transport properties for molten LiF–NaBr and LiF–KBr

М. А. Коbelev

KEYWORDS:

molten alkali halides, MD simulations, self-diffusion coefficients, rigid ions model

ABSTRACT:

Self-diffusion coefficients of ions  composing mutual mixtures were calculated as a result of molecular dynamics simulations of molten LiF–NaBr and LiF– KBr mixtures at 1280 K in a wide concentrations range. The concentration dependence of the self-diffusion coefficient for the lithium cation in the LiF–NaBr mixture was found to have extreme character with a minimum, a position of which corresponds to the equimolar composition of the mixture.