NPT Simulation and Hypernetted-Chain Calculations of SrCl2

Abstract

Transition to fast-ion conducting phase and liquid phase of SrCl2, was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ion potential widely exist in literature. Both; the redig transition and melting temperatures were over estimated. Results suggest that a new pair potential is needed to model the interactions in SrCl2