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Equilibrium density of states and thermodynamic properties of a model glass former.

Calvo F, Bogdan TV, de Souza VK, Wales DJ

Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, Toulouse Cedex, France.

This paper presents an analysis of the thermodynamics of a model glass former. We have performed equilibrium sampling of a popular binary Lennard-Jones model, employing parallel tempering Monte Carlo to cover the crystalline, amorphous, and liquid regions of configuration space. Disconnectivity graphs are used to visualize the potential energy landscape in the vicinity of a crystalline geometry and in an amorphous region of configuration space. The crystalline global minimum is separated from the bulk of the minima by a large potential energy gap, leading to broken ergodicity in conventional simulations. Our sampling reveals crystalline global minima that are lower in potential energy than some of the previous candidates. We present equilibrium thermodynamic properties based on parallel tempering simulations, including heat capacities and free energy profiles, which depend explicitly on the crystal structure. We also report equilibrium melting temperatures.

Published 3 August 2007 in J Chem Phys, 127(4): 044508.
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