Theoretical Studies of the Surface Tension of Liquid Metal System

A major goal of this project is to understand the surface tension and other thermophysical properties of liquid metals and alloys from a fundamental viewpoint. The approach is to calculate these quantities by a first principles technique which combines the statistical-mechanical theory of the liquid state with an electronic pseudopotential theory of electrons in metals. The inhomogeneity of the surface is treated using an ionic-density-functional formalism developed with the support of NASA. Of particular interest are the variation of surface tension with temperature and impurity concentration: such variations strongly influence the types of convection which make take place in a low-gravity environment. Some progress has already been achieved in computing the reduction of surface tension due to the presence of low-surface-tension impurities, and the corresponding surface segregation of such impurities. In the coming year, it is planned to concentrate on the surface properties of materials of particular interest to the MSA program: Si, Ga and GaSn alloys. An additional goal is to gain some theoretical understanding of the high temperature thermophysical properties of liquid metals, particularly high melting point materials which have not been studied extensively from a theoretical viewpoint.