Development of a semiempirical n-body noncentral potential for Fe-Al alloys

Abstract

A semiempirical embedded-atom method potential including a noncentral additive term is derived for ${\mathrm{Fe}}_{\mathrm{x}}$ ${\mathrm{Al}}_{1\mathrm{\ensuremath{-}}\mathrm{x}}$ (x\ensuremath{\geqslant}0.5) systems and extensively tested on bulk and defect T=0 K properties as well as temperature-dependent properties. Although particular attention is given to the stoichiometric ordered B2 compound, this potential also leads to a realistic description of the ${\mathrm{D}0}_{3}$ ordered phase. It constitutes a model appropriate to the calculation of the properties of extended defects in Fe-Al alloys.