Gibbs free-energy differences between polymorphs via a diabat approach

Kartik Kamat, Baron Peters

Research output: Contribution to journalArticlepeer-review

Abstract

Polymorph free-energy differences are critical to several applications. A recently proposed diabat interpolation framework estimated free-energy differences between polymorphs by quadratic interpolation of diabats. This work extends the Zwanzig-Bennett relation to the NPT ensemble so that the diabats directly give Gibbs free-energy differences. We also demonstrate how the approach can be used in cases where the diabats are not parabolic. We illustrate the diabat method for Gibbs free-energy difference of zirconium (BCC and HCP phases) and compare it with the conventional lattice switch Monte Carlo approach.

Original languageEnglish (US)
Article number214106
JournalJournal of Chemical Physics
Volume149
Issue number21
DOIs
StatePublished - Dec 7 2018
Externally publishedYes

ASJC Scopus subject areas

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

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