A computer built random model for simulation of the crystal-melt interface

Abstract

Abstract A computer built Bernal hard-sphere model is applied to the interface between a close packed crystal face and the melt of a monoatomic substance. The algorithm is similar to that used by Bennet and Matheson. Although the construction of the model starts from the interface, the bulk density and radial distribution function, similar to those obtained by other models, are reached beyond a distance of a few atomic diameters. In the immediate neighbourhood of the interface, however, the density of the liquid is lower than in the bulk. The structural characteristics of the interface derived from the model are discussed, as well as the ability of the model to account for the equilibrium interfacial state.