Density functional theory for freezing of a binary hard sphere liquid

X. C. Zeng, David W. Oxtoby

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Our recently proposed effective liquid free energy model (ELFEM) density functional theory is extended to nonuniform binary systems. The theory is based on mapping the excess free energy of a nonuniform binary system onto that of an effective binary liquid. In the uniform density limit, the theory is required to reproduce the known properties of the liquid. The present theory is applied to the freezing of a binary hard sphere liquid into a substitutionally disordered fee solid. Comparisons with previous density functional investigations and recent computer simulations are made.

Original languageEnglish (US)
Pages (from-to)4357-4363
Number of pages7
JournalThe Journal of Chemical Physics
Volume93
Issue number6
DOIs
StatePublished - Jan 1 1990

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Freezing
freezing
Density functional theory
density functional theory
Liquids
liquids
Free energy
free energy
computerized simulation
Computer simulation

ASJC Scopus subject areas

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

Cite this

Density functional theory for freezing of a binary hard sphere liquid. / Zeng, X. C.; Oxtoby, David W.

In: The Journal of Chemical Physics, Vol. 93, No. 6, 01.01.1990, p. 4357-4363.

Research output: Contribution to journalArticle

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