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An effective pair potential for thermodynamics and structural properties of liquid mercury.

Bomont JM, Bretonnet JL

Equipe de Chimie et Biochimie Théoriques, UMR CNRS-UHP-7565, Université Henri Poincaré, 54509 Vandoeuvre-lès-Nancy, France. bomont@univ-metz.fr

The properties of liquid mercury are investigated by using an empirical effective pair potential. Its parameters are determined with the aid of Monte Carlo simulation along the liquid branch of the liquid-vapor coexistence curve. The complexity of the electronic structure of dense metal mercury supposes a state dependence of the interatomic interactions, while no more state dependence is found in the metal-nonmetal transition region. It is shown that the use of this effective potential leads to an accurate description of the structural and thermodynamic properties of the expanded liquid mercury. Then, the melting and freezing phenomena are investigated with that potential. Sharp melting and freezing temperatures are observed at 234 and 169 K, respectively. This large hysteresis loop between freezing and melting is consistent with the experiments for the bulk mercury.

Published 10 February 2006 in J Chem Phys, 124(5): 054504.
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