Bonding and structure of intermetallics: a new bond order potential

Abstract

Intermetallics such as the transition metal aluminides present theorists with a challenge since bonding is not well described by currently available pair or embedded atom potentials. We show that a new angularly dependent, many-body potential for the bond order has all the necessary ingredients for an adequate description. In particular, by linearizing the moment-recursion coefficient relations, a cluster expansion is derived which is applicable to any lattice and chemical ordering and which allows a derivation of the earlier ring ansatz. It can account for both the negative Cauchy pressure of cubic metals and the oscillatory behaviour across the transition metal aluminide series of the three-body cluster interaction Φ 3 .