The structure of molten DyCl3 and DyNa3Cl6 simulated with polarizable- and rigid-ion models

Molecular dynamics (MD) simulations of molten DyCl3 were carried out using the polarizable-ion model (PIM) and the rigid-ion model (RIM). In these simulations the Born-Mayer-Huggins potential was employed with the same potential parameters for both models. In the PIM the polarization of the chloride ions was supplemented. Although the partial radial distribution functions (rdfs) between Dy and Cl, and between Cl and Cl are very similar for the two models, the rdf between Dy and Dy is quite different. The rdf between Dy and Dy experimentally determined by the isotope substitution method was well reproduced by the PIM. The strong Coulomb interaction between Dy3+ and Dy3+ is screened by the polarization of Cl- ions and the interaction distance between Dy3+ and Dy3+ becomes smaller than that given by the RIM. MD simulations for DyNa3Cl6 were made similarly. The PIM also reproduced the experimental total structure factor very well.