Surface structure in simple liquid metals. A first principles simulation

Abstract

Molecular dynamics simulations of the liquid–vapor interfaces of simple s–p bonded liquid metals have been performed using first principles methods. Results are presented for liquid lithium, magnesium and aluminum near their respective triple points, for samples of 2000 particles in a slab geometry. The atomic density profiles show a pronounced stratification extending several atomic diameters into the bulk, which is similar to that already experimentally observed in liquid K, Ga, In and Hg.