Density distribution in the liquid-vapor interface of a dilute alloy of Pb in Ga

Abstract

This paper is concerned with the calculation of the density distribution along the normal in the liquid-vapor interface of a dilute alloy of Pb in Ga. The results of self-consistent quantum Monte Carlo simulations of that distribution are in good agreement with the experimentally inferred distribution. In particular, the simulations reproduce the finding that the excess Pb in the liquid-vapor interface forms a monolayer that is the outermost stratum of the interface. However, the 1000-atom simulation sample has a cross section of only 70 atoms, so the area of the liquid-vapor interface in these simulations is too small to permit development of long-range translational order in the Pb monolayer, and the simulations do not reproduce the experimental finding of hexagonal crystalline order in that monolayer.