GIBBS-BOGOLIUBOV VARIATIONAL SCHEME CALCULATIONS FOR THE LIQUID STRUCTURE OF 3D TRANSITION-METALS

The results of calculations of the static structure factor S(q) for liquid 3d transition metals are presented. These have been studied using effective inter-ionic pair potentials, proposed by two of the authors (JLB and MS), that combine the empty-core model used to describe the nearly-free-electron band and a d-band contribution deduced via an inverse scattering approach. They have potential wells that are shallower and shifted towards the larger values of r than the corresponding Wills-Harrison potentials used by other authors. The fluid aspects are modelled through a charged hard-sphere reference system optimized via the Gibbs-Bogoliubov variational scheme. The results for S(q) agree reasonably well with the available experimental data. The optimized values found for the hard-sphere diameters reveal that the ions never sample the hard cores, confirming earlier findings on the need to use a soft-core reference system for liquid transition metals.