Self-exchange Velocity of Molten NdCl₃-MCl (M = Li, Na, K) System by MD Simulation

Abstract

Molecular dynamics simulations have been performed on molten (Nd_1/3, M)Cl (M = Li, Na, K) in order to investigate the ionic correlation among the dynamical properties such as the self-diffusion coefficient (D), the self-exchange velocity (SEV, v), compared with the corresponding experimental results and the structure of molten NdCl₃-alkalichloride mixtures. The simulated results revealed that the calculated v and D of alkali metal decrease as the composition of rare earth increases. The decrease ratio of the calculated v and D was influenced on the ionic radius of the alkali metal. Finally, the sequence of the calculated SEV’s for the various compositions were consistent with those of the referred experimental results.