Interionic Interactions in Transition Metals. Application to Vanadium

Abstract

Abstract A new model is proposed for transition metals to obtain effective interionic pair potentials. The local form factor combines the empty-core model, which accounts for the nearly free electron band, and a contribution giving all the features associated with the d band obtained by an inverse scattering approach. The effective interionic pair potentials depends on two parameters. The first is the core radius; the second is a measure of the softness of the repulsive potential. The influence of the parametrisation on the pair potential for vanadium is studied, and the results are compared with other potentials available in the literature.