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

Franz Saija, Santi Prestipino, Paolo V. Giaquinta
2006 Journal of Chemical Physics  
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
more » ... entrant transition of the solid into a denser fluid phase, as found in the Gaussian-core model.
doi:10.1063/1.2208357 pmid:16821986 fatcat:wvvp5phxsrfdfpz7uw6f55urn4