Pair potentials and the bonding energy of d-band metals

Abstract
A method for decomposing the bonding energy of d-band metals into a sum of pairwise interactions between transition metal ions is presented. The dependence of these pair potentials on the configuration of the ions is examined by evaluating them for several model d-band perfect crystals (sc, bcc, Fcc, and hcp). The results indicate that these pair interactions are not extremely sensitive to the ionic configuration. This suggests that parameterizing the variation of the total energy with ionic configuration in terms of pair potentials may be meaningful for some purposes in transition metals. On the basis of our model calculations, we obtain a pairlike approximate expression for the bonding energy.