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

James Adams, Stephen M. Foiles

Research output: Contribution to journalArticle

99 Citations (Scopus)

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 - 1990
Externally publishedYes

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Vanadium
vanadium
Vacancies
Metals
Surface relaxation
Atoms
Elastic constants
energy of formation
Interfacial energy
metals
embedding
Lattice constants
surface energy
Thermal expansion
Carrier concentration
atoms
thermal expansion
interstitials
elastic properties
Liquids

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Development of an embedded-atom potential for a bcc metal : Vanadium. / Adams, James; Foiles, Stephen M.

In: Physical Review B, Vol. 41, No. 6, 1990, p. 3316-3328.

Research output: Contribution to journalArticle

Adams, James ; Foiles, Stephen M. / Development of an embedded-atom potential for a bcc metal : Vanadium. In: Physical Review B. 1990 ; Vol. 41, No. 6. pp. 3316-3328.
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