Direct first-principles chemical potential calculations of liquids

Qi Jun Hong, Axel Van De Walle

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We propose a scheme that drastically improves the efficiency of Widoms particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments.

Original languageEnglish (US)
Article number094114
JournalJournal of Chemical Physics
Volume137
Issue number9
DOIs
StatePublished - Sep 7 2012
Externally publishedYes

ASJC Scopus subject areas

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

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