Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles

Abstract

We test the validity of some widely used phenomenological criteria for the localization of the fluid-solid transition thresholds against the phase diagrams of particles interacting through the exp-6, inverse-power-law, and Gaussian potentials. We find that one-phase rules give, on the whole, reliable estimates of freezing/melting points. The agreement is ordinarily better for a face-centered-cubic solid than for a body-centered-cubic crystal, even more so in the presence of a pressure-driven re-entrant transition of the solid into a denser fluid phase, as found in the Gaussian-core model.

16 pages, 3 figures, to appear in J. Chem. Phys

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• Phase diagram of the Gaussian-core model
• Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law potentials
• High-pressure phase diagram of the exp-6 model: The case of Xenon
• Density functional theory for the freezing of soft-core fluids
• Smectic ordering of parallel hard spherocylinders: An entropy-based Monte Carlo study

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