Progression of Phase Behavior for a Sequence of Model Core-Softened Potentials

Details Progression of Phase Behavior for a Sequence of Model Core-Softened Potentials Progression of Phase Behavior for a Sequence of Model Core-Softened Potentials

2005-10-24

arxiv.org/abs/cond-mat/0510640v1

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1103/PhysRevE.72.061202

A series of phase diagrams is obtained for a smooth pair-potential with an outer well and a repulsive inner shoulder. Condensed phase coexistence curves are located using free-energy calculations. Liquid-vapour equilibria are obtained with multicanonical methods. As the depth of the outer well is increased, a simple-hexagonal to close packed transition appears in the solid leading to a discontinuity in the slope of the melting curve. For deeper wells the simple hexagonal melting temperature exhibits a maximum with respect to pressure. The onset of the predicted metastable isostructural transition is studied. It is shown that this does not persist into the supercooled liquid. The relevence of these findings to models of supercooled water is discussed.

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