Molecular dynamics simulation of the transport properties of molten LiF–NaBr and LiF–KBr

Abstract

A molecular dynamics simulation of molten LiF–NaBr and LiF–KBr mixtures at a temperature of 1280 K is performed over a wide concentration range to calculate the self-diffusion coefficients of the ions forming these mutual mixtures. It is found that the concentration dependence of the self-diffusion coefficient of the lithium cation in LiF–NaBr has an extremal character with a minimum, the position of which corresponds to the equimolar composition of the mixture.