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American Institute of Physics, The Journal of Chemical Physics, 24(124), p. 244504, 2006

DOI: 10.1063/1.2208357

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

Journal article published in 2006 by Franz Saija, Santi Prestipino ORCID, Paolo V. Giaquinta
This paper is available in a repository.
This paper is available in a repository.

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