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Cooperative Premelting Effects on a (110) FCC Surface: A Molecular Dynamics Study

Published online by Cambridge University Press:  25 February 2011

V. Rosato,
V. Pontikis and
G. Ciccotti
V. Pontikis
Affiliation:
Centre d'Etudes Nucléaires de Saclay, Section de Recherches de MétaLLurgie Physique, 91191 Gif sur Yvette, Cedex, France
G. Ciccotti
Affiliation:
Dipartimento di FisicaUniversita degli Studi “La Sapienza”, PLe ALdo Moro 5, 00185 Roma (ItaLy)
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Abstract

The thermodynamicaL and structural behavior of a (110) face of a (12–6) Lennard-Jones fcc solid has been investigated by MoLecuLar Dynamics computer simulation on the solid-gas coexistence Line up to a temperature T= 0.94 TM (TM: melting point). We have found evidence for cooperative defect production on free surfaces which Leads to a structural transitiDn above T≈0.7 TM. This transition is studied using as an order parameter the excess energy for surface Layers due to missing bonds parallel to the surface with respect to the bulk. Furthermore we report the vaLues of the mean square displacement for surface and bulk atoms as a function of temperature. Despite their high values at the surface, surface Layers are not molten but only highly disordered above the transition temperature.

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References

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