Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles
Articolo
Data di Pubblicazione:
2006
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.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
INTERATOMIC POTENTIALS; FLUID-FLUID SEPARATION; COMPUTER-SIMULATION; SOLID PHASE
Elenco autori:
Saija, Franz
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