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

Academic Article
Publication Date:
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.
Iris type:
01.01 Articolo in rivista
Keywords:
INTERATOMIC POTENTIALS; FLUID-FLUID SEPARATION; COMPUTER-SIMULATION; SOLID PHASE
List of contributors:
Saija, Franz
Authors of the University:
SAIJA FRANZ
Handle:
https://iris.cnr.it/handle/20.500.14243/440361
Published in:
THE JOURNAL OF CHEMICAL PHYSICS
Journal
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