EMPIRICAL MANY-BODY INTERATOMIC POTENTIAL FOR BCC TRANSITION-METALS

Article

关键词: EMBEDDED-ATOM METHOD;    SILICON;    FORCES;   

DOI  :  10.1103/PhysRevB.43.6952

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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