Molecular dynamics simulation of the internal mobilities in molten (Dy-1/3,K)Cl

Molecular dynamics simulations have been performed on molten (Dy-1/3. K)Cl at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical conductivity with the corresp onding experimental results. It was found that SEV, v, and D of potassium d ecrease with increasing concentration of dysprosium, as expected from the i nternal mobility, b. The decrease of b(K), v(K), and D-K are ascribed to th e tranquilization effect by Dy3+ which strongly interacts with Cl-. On the contrary, b(Dy), v(Dy), and D-Dy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl- d ue to the enhanced charge asymmetry of the two cations neighboring to the C l-. In addition, the sequence of the calculated SEV's, D's and electrical c onductivities for the various compositions were consistent with those of th e referred experimental results.