Transition layer in a lattice-gas model of a solid-melt interface

Abstract

The equilibrium solid-melt interface in a lattice-gas model of a single-component system is shown to be isomorphous with a earlier calculation of an interface between ordered and disordered structures. When the surface is parallel to a plane that is not close packed, the solid structure changes smoothly into the liquid structure. For the close-packed surface direction, a layer of an intermediate structure is found. In the intermediate layer, atomic planes parallel to the solid surface become liquidlike (i.e., disordered), while the density alternates between high and low from plane to plane. This two-stage interface corresponds to the one reported by Landman et al. in their molecular-dynamics calculations.