Thermodynamic properties of liquid transition metals

The authors present preliminary studies of the thermodynamic properties of liquid transition metals at their melting point. These have been studied by using a semi-empirical tight-binding model to describe the interatomic potential energy and with the fluid aspects modelled through a system of hard spheres optimised via the Gibbs-Bogoliubov variational scheme. Results are presented for the free energies and the equilibrium densities which exhibit trends in accordance with experiment. They have also calculated the coefficients of thermal expansion which are found to agree well with the available experimental data. The work reveals shortcomings in the model adopted for the interatomic potentials that were not evident in earlier applications to solid metals.