Constant-pressure molecular dynamics simulations of room-temperature pressure-volume isotherms of Ne and Ar at high densities

Abstract

Constant-pressure molecular dynamics techniques have been used to simulate pressure-volume isotherms of room-temperature Ne and Ar using generally adopted pair potentials. Deviations between the experimental and simulated isotherms are discussed in terms of the repulsive part of the potentials. The relevance of the simulations for the studies of Ne and Ar crystallites in metals has been considered.