Data on A parametric temperature dependent potential for β-PbF2: A numerical investigation by molecular dynamics

摘要

This article presents the data on a parametric temperature dependent potential for β-PbF using molecular dynamics (MD) simulations in the rigid ion approach. The β-PbF is an important ionic conductor that exhibit a super ionic behavior at 711 K. The understanding of the temperature effect in its properties is crucial for possible applications in electrode for solid state batteries, Cherenkov detectors, and rare earth host for scintillation screen. The simulations were done in the DL_POLY Classic 1.9 package employing the Buckingham pair-potential type. The data have not been reported nor discussed in the research paper to be submitting.