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.

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

Saija F;
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.
2006
Istituto per i Processi Chimico-Fisici - IPCF
INTERATOMIC POTENTIALS
FLUID-FLUID SEPARATION
COMPUTER-SIMULATION
SOLID PHASE
File in questo prodotto:
File Dimensione Formato  
prod_39555-doc_2356.pdf

non disponibili

Descrizione: Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles
Dimensione 98.6 kB
Formato Adobe PDF
98.6 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/440361
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 60
  • ???jsp.display-item.citation.isi??? 59
social impact