Development of an embedded-atom potential for a bcc metal: Vanadium
Journal Article
·
· Physical Review, B: Condensed Matter; (USA)
- Theoretical Division, Sandia National Laboratories, P.O. Box 969, Livermore, California 94551-0969 (US)
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.
- OSTI ID:
- 7173358
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:6; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BCC LATTICES
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
EXPANSION
FREE ENERGY
INTERSTITIALS
METALS
PHONONS
PHYSICAL PROPERTIES
POINT DEFECTS
POTENTIALS
QUASI PARTICLES
SURFACE ENERGY
SURFACE PROPERTIES
THERMAL EXPANSION
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
VACANCIES
VANADIUM
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BCC LATTICES
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
EXPANSION
FREE ENERGY
INTERSTITIALS
METALS
PHONONS
PHYSICAL PROPERTIES
POINT DEFECTS
POTENTIALS
QUASI PARTICLES
SURFACE ENERGY
SURFACE PROPERTIES
THERMAL EXPANSION
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
VACANCIES
VANADIUM