Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles.
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.
Saija
Franz
F
Istituto per i Processi Chimico-Fisici del CNR, Sezione di Messina, Via La Farina 237, 98123 Messina, Italy. saija@me.cnr.it
Prestipino
Santi
S
Giaquinta
Paolo V
PV