Molecular dynamics simulation of the reciprocal fused LiF-KBr mixture: local structure and self-diffusion coefficients

This paper describes the molecular dynamics simulation of the reciprocal fused LiF-KBr mixture, which is located above the critical mixing point, in the temperature range 1280-1450K. The first coordination sphere is found to form as follows: a smaller ion is formed around a smaller counter-ion, and a larger ion is formed around a larger counter-ion. The calculated concentration dependence of the self-diffusion coefficients and the radial distribution functions of all ion pairs indicate that the degree of association of the Li-F pair increases as the lithium fluoride fraction in the mixture decreases.