Application of perturbation theory to the crystal-melt interface

Abstract

The Abraham-Singh perturbation theory is applied to the case of the interface between an fee crystal and its melt. The starting point is the density distribution of a hard-sphere liquid near a hard wall. The perturbation theory corrects the hard-sphere fluid density distribution by accounting for the soft repulsive nature of the crystal face with respect to the fluid atoms, this interaction being approximated by its two-dimensional Boltzmann average potential. Account is taken of the thermal motion of the crystalline molecules at the interface. The theoretical density distribution is in good agreement with that obtained from a molecular dynamics experiment, for both (100) and (111) faces. © 1981 American Institute of Physics.