Studies in molecular dynamics. XVII. Phase diagrams for ’’step’’ potentials in two and three dimensions

Abstract

Molecular dynamics calculations in two and three dimensions for particles interacting with a repulsive step potential show local maxima and minima in the melting curve and solid–solid isostructural phase transitions. The phase diagrams constructed from the combination of high temperature perturbation theory, finite‐temperature molecular dynamics, and exact zero‐temperature calculations are compared with experimental cerium and cesium phase diagrams.