Structure and thermodynamics of the 3d-transition metals in the liquid state

The liquid structure and thermodynamics of the 3d-transition metals are calculated self-consistently via the hybridized mean spherical approximation (HMSA) integral equation. A local form factor, including the s-d mixing through an inverse scattering approach, is used to deduce effective pair potentials suitable for transition metals. The internal energy, which follows from the second-order pseudopotential perturbation method, contains in addition a d-band contribution expressed by the Friedel rectangular model for the density of d-states. It is found that the pair-correlation functions calculated with the HMSA and the molecular dynamics agree quite well with experiment except for the elements at the beginning of the 3d-series. The resulting thermodynamic quantities, necessary to achieve thermodynamic self-consistency, compare reasonably well to our previous calculations using the Gibbs-Bogoliubov variational scheme.