Molecular dynamics (MD) simulations of molten DyCl3 were carried out using
the polarizable-ion model (PIM) and the rigid-ion model (RIM). In these sim
ulations the Born-Mayer-Huggins potential was employed with the same potent
ial 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 tw
o models, the rdf between Dy and Dy is quite different. The rdf between Dy
and Dy experimentally determined by the isotope substitution method was wel
l reproduced by the PIM. The strong Coulomb interaction between Dy3+ and Dy
3+ 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 th
e experimental total structure factor very well.