DEVELOPMENT OF AN EMBEDDED-ATOM POTENTIAL FOR A BCC METAL - VANADIUM

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. © 1990 The American Physical Society.