Surface structure in simple liquid metals.: A first principles simulation

D. J. González

doi:10.1016/j.jnoncrysol.2007.05.174

Surface structure in simple liquid metals.: A first principles simulation

2007-10-01

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DOI：10.1016/j.jnoncrysol.2007.05.174

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Abstract

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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. (c) 2007 Elsevier B.V. All rights reserved.

Keywords:

liquid alloys and liquid metals

modeling and simulation

molecular dynamics

structure

surfaces and interfaces

Surface structure in simple liquid metals.: A first principles simulation

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