Study of the solid–liquid transition for Ar55 using the J-walking Monte Carlo method

Abstract

We present here a study of the solid–liquid transition for Ar₅₅ using classical Monte Carlo techniques. Calculations of the heat capacity as a function of temperature show the expected solid–liquid coexistence region which is identified by anomalies in the heat capacity as a function of temperature. The problem of quasiergodicity observed in this transition is considerable reduced by the implementation of J‐walking Monte Carlo. Calculations of the distribution of energies clearly demonstrate the proper sampling of configurational space achieved using the J‐walking Monte Carlo algorithm.