Self-Exchange Velocities in Molten (Li, Na, K)CI of the Eutectic Composition Reflecting the Chemia Effect for the internal [Mobilities

Abstract

Molecular dynamics (MD) simulation has been performed on molten (Li, Na, K)Cl of nearly the eutectic composition at 773 K, 873 K and 973 K. The employed pair potential parameters are based on the Tosi-Fumi ones except the softness parameter, which is somewhat modified. The self-exchange velocities (SEV’s) of Li+ , Na+ and K+ with reference to CP have been calculated. The sequence of the internal mobilities of these cations is well reproduced by the corresponding SEV’s, v; that is VLi < Vk < VNa at 773 K, VLi < VNa ≅ VK at 873 K and VLi < VNa < VK at 973 K