Empirical many-body interatomic potential for bcc transition metals

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Date

1991-03-01

Journal Title

Journal ISSN

Volume Title

Publisher

American Physical Society

Abstract

A simple many-body interatomic potential is proposed. This is an empirical extension of the embedded-atom method (EAM). The EAM models the lattice energy and elastic compressibility using a pair interaction plus a many-body term. It does not include any contribution of many-body terms to the crystal elastic shear. This contribution is included in the model developed here. It implies a simplified treatment of the angularity inherent to covalent bonding in transition metals. A set of interatomic potentials is deduced for bcc Nb, Fe, and Cr. While in previous works in the literature the EAM has already been successfully applied to the fitting of interatomic potentials for Nb and Fe, this was not the case for Cr, for which the elastic-constant values implied a negative Cauchy pressure.

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Keywords

Embedded-atom method, Silicon, Forces, Physics, Condensed matter

Citation

Pasianot, R.; Farkas, D.; Savino, E. J., "Empirical many-body interatomic potential for bcc transition metals," Phys. Rev. B 43, 6952 DOI: http://dx.doi.org/10.1103/PhysRevB.43.6952