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

作者信息

Saija Franz, Prestipino Santi, Giaquinta Paolo V

机构信息

Istituto per i Processi Chimico-Fisici del CNR, Sezione di Messina, Via La Farina 237, 98123 Messina, Italy.

出版信息

J Chem Phys. 2006 Jun 28;124(24):244504. doi: 10.1063/1.2208357.

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 reentrant transition of the solid into a denser fluid phase, as found in the Gaussian-core model.

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