Liquid-vapor interface in liquid binary alloys:: An ab initio molecular dynamics study -: art. no. 077801

We report the results of an ab initio molecular dynamics simulation of the liquid-vapor interface of two binary liquid alloys, Na0.3K0.7 and Li0.4Na0.6, whose bulk behavior exhibits rather differing ordering tendencies. The study has been performed using samples of 2000 and 3000 particles, respectively, in a slab geometry with periodic boundary conditions. In both cases, the total ionic density distributions along the normal to the interface display some layering with a virtually pure monolayer of the lower surface tension component located outermost at the interface. However, the two systems behave very differently below the interface which can be accounted for by their different ordering tendencies in the bulk.