How a solid can be turned into a gas without passing through a first-order phase transformation

Sheh Yi Sheu, Chung Yuan Mou, Ronald Lovett

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

Recent calculations of the absolute free energy of a solid using molecular dynamics and Monte Carlo simulated data employ a ''thermodynamic'' path which is numerically indistinguishable from a path which connects a solid and an ideal gas. No first-order phase transition is observed on this path. We present an interpretation of this type of path, we identify a particular path along which the numerical uncertainty in calculating the free energy is minimized, and we report numerical studies on a Lennard-Jones system which support the surprising proposition that there is such a singularity-free path.

Original languageEnglish
Pages (from-to)R3795-R3798
JournalPhysical Review E
Volume51
Issue number5
DOIs
Publication statusPublished - 1995
Externally publishedYes

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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