Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

Qi Jun Hong, Axel Van De Walle

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion.

Original languageEnglish (US)
Article number094114
JournalJournal of Chemical Physics
Volume139
Issue number9
DOIs
StatePublished - Sep 7 2013
Externally publishedYes

ASJC Scopus subject areas

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

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