Melting properties of sodium halides: molecular dynamics simulation

Abstract

Abstract Molecular dynamics was used to calculate the melting phase transition properties in classical ionic systems. A simplified model of pair potential is considered, with only two terms the Born-Mayer repulsion and the Coulomb interaction. Preliminary ab initio calculation of the potential parameters was carried out for sodium halides. Regularities in changes of temperature, enthalpy and entropy of melting have been analyzed by direct heating method. It was found that the calculated values of the enthalpy of melting differ from the experimental data less than 5%.