First-order phase transitions in the hard-ellipsoid fluid from variationally optimized direct pair correlations

J. F. Marko*

*Corresponding author for this work

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

The statistical mechanics of a fluid of hard prolate ellipsoids of revolution is addressed using density-functional methods. A variational approach is introduced for the calculation of the direct pair correlation function of the isotropic liquid, which is then used in a density-functional theory for the first-order transitions in the fluid. These calculations use, for the first time, a density functional that can properly describe the narrow real-space peaks at the crystallization transitions, and that can accommodate simultaneous or separate translational and orientational ordering. As a result, transitions to the solid, as well as to the plastic and nematic phases, are obtained. The resulting phase diagram is in good agreement with Monte Carlo results.

Original languageEnglish (US)
Pages (from-to)2050-2062
Number of pages13
JournalPhysical Review A
Volume39
Issue number4
DOIs
StatePublished - Jan 1 1989

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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