J. Phys. IV France
Volume 12, Numéro 8, September 2002
Page(s) 239 - 248

J. Phys. IV France
12 (2002) Pr8-239
DOI: 10.1051/jp4:20020337

The structure of the solid-liquid interface: Atomic size effect

P. Geysermans and V. Pontikis

Centre d'Etudes de Chimie Métallurgique, CNRS, 15 rue G. Urbain, 94407 Vitry-sur-Seine cedex, France

The atomic structure of the solid-liquid heterophase interface was investigated by using molecular dynamics. Two kinds of systems were studied; the first one was crystalline copper with (100) and (111) surface terminations in contact with liquid aluminium, while in the second one the interface was modelled by two systems in contact made of Lennard-Jones particles with different size ( $\sigma$) and energy ( $\epsilon$) parameters. We found that at the interface the liquid was layered whatever the crystallographic orientation of the surface. The layering of the liquid is still preserved when the ratio of particles sizes ( $x=\sigma_1/\sigma_2$) changes while an epitaxial relationship is always found between the crystal and the first liquid layer. The average density of the latter is closely related to the x value.

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