Temperature dependence of the electric properties of molten ternary chlorides by MD simulation

The electric properties are simulated in the temperature region of 800–1100 K for molten ternary mixtures (Li, Na, Cs)Cl of various compositions by molecular dynamics simulation in order to investigate the temperature dependence of the Chemla crossing points and the limit of the degree of enrichment of Cs. In addition, the self-diffusion coefficient, self-exchange velocity and the electric conductivities were calculated in molten LiCl–NaCl eutectic mixtures containing CsCl. From the results, it is concluded that the self-diffusion coefficients and self-exchange velocities of Li⁺, Na⁺, and Cs⁺ with reference to Cl^? show very similar tendencies with increasing temperature for each composition and the most appropriate temperature of Cs is 800–900 K for enrichment up to x_Cs=0.5–0.6 in molten LiCl–NaCl eutectic.