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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
Autori di Ateneo:
SAIJA FRANZ
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/440361
Pubblicato in:
THE JOURNAL OF CHEMICAL PHYSICS
Journal
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