Development of an embedded-atom potential for a bcc metal: Vanadium

James B. Adams, Stephen M. Foiles

Research output: Contribution to journalArticle

102 Scopus citations

Abstract

An empirical embedded-atom potential for a bcc metal (vanadium) has been developed by fitting the embedding function, electron density, and pair interaction to the lattice constant, cohesive energy, elastic constants, and vacancy-formation energy. This potential has been used to calculate vacancy and divacancy properties, interstitial properties, thermal expansion, bulk-phonon dispersion, surface relaxation, surface energy, and liquid volume; in all cases the calculations are in reasonable agreement with experiment.

Original languageEnglish (US)
Pages (from-to)3316-3328
Number of pages13
JournalPhysical Review B
Volume41
Issue number6
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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