STUDIES IN MOLECULAR-DYNAMICS .17. PHASE-DIAGRAMS FOR STEP POTENTIALS IN 2 AND 3 DIMENSIONS

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. © 1979 American Institute of Physics.