Diffuse interface analysis of crystal nucleation in hard-sphere liquid

Laszlo Granasy, Tamas Pusztai

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

A previous study showed according to Monte Carlo (MC) simulations that nucleation in the hard-sphere system is suppressed by an increase of the interface free energy with deviation from equilibrium. Based on this, an attempt was made to demonstrate that considering a diffuse crystal-liquid interface in computer simulations, the increase of the interface free energy with increasing driving force for crystallization can be recovered. By using two models, Grànàsy's phenomenological diffuse interface theory and a density functional theory that relies on the type of Ginzburg-Landau expansion for fcc nucleation, it was found that the predictions in the high-density limit depend on the choice of model.

Original languageEnglish
Pages (from-to)10121-10124
Number of pages4
JournalJournal of Chemical Physics
Volume117
Issue number22
DOIs
Publication statusPublished - Dec 8 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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