Structure of the liquid-vapor interfaces of Ga, In and the eutectic Ga-In alloy - an ab initio study

摘要

We report the results of ab initio molecular dynamics simulations for the liquid-vapor interface of the liquid metals Ga, In and the eutectic binary alloy Ga-In (16.5% In) for which experimental data are available. The study was performed by using samples of 3000 particles in a slab geometry with periodic boundary conditions. In those systems, the total ionic density distributions along the normal to the interface display some layering and in the case of the Ga-In alloy there appears a highly enriched layer of the lower surface tension component located outermost at the interface. The results are compared with the available experimental data.