Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

Abstract

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume-energy (NVE) and constant pressure-temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.