Empirical N‐Body Interatomic Potential for B.C.C. Transition Metals

Abstract

AbstractNew thermodynamical expressions are derived for the energy and bulk module of the electron gas for cubic metals as functions of the electron Grüneisen parameter, specific electron heat capacity, coefficient of thermal expansion, Caushy discrepancy, and temperature. On this basis, interatomic potentials and a semi‐empirical equation for the volume dependence of a noncentral N‐body term are obtained. A formula is proposed for the temperature of the natural ductile‐brittle transition. The tendency established of this temperature to increase as the N‐body term decreases in the row Nb–Ta–V–Mo–W–Cr. The nature of the anomalous properties of Cr, the long‐range potential problem, and connection with other potentials are discussed.