INVESTIGATION OF THERMODYNAMIC PROPERTIES OF LIQUID TRANSITION METALS

Tóm tắt

We present a study of thermodynamic properties of liquid transition metals. The cohesive energies and the heats of fusion have been calculated in the bond-order approach coupled with the cluster Bethe lattice method for 3d, 4d and 5d liquid transition metals, taking in account s-d hybridization which is treated self-consistently. The results of the heats of fusion are in good agreement with experimental data. An analyze of the contributions related to the s- and d-electrons to the cohesive energies are realized and showed that s-electrons play an important part in the cohesion of liquid transition metals. The trends of thermodynamic properties for three series have been also discussed. So far, our work is the first systematic study of properties of cohesion of all the transition metals in their liquid phases.