STRUCTURE AND THERMODYNAMIC PROPERTIES OF LIQUID TRANSITION METALS - AN EMBEDDED-ATOM-METHOD APPROACH

摘要

We have obtained the volume term and effective pair potentials for liquid transition metals using the embedded-atom method (EAM). The EAM embedding functions are fitted to bulk solid-state properties: the experimental Voigt average bulk and shear moduli and sublimation energies. The same fitting procedure is used for all the transition metals. This potential is used in conjunction with the variational modified hypernetted chain (VMHNC) theory of Liquids to compute the static structure factors, Helmholtz free energies, internal energies, and entropies of the 3d, 4d, and 5d liquid transition metals. There is overall good qualitative agreement with experiment. The computed thermodynamic properties exhibit trends in accordance with experiment. They also exhibit the correct behavior as a function of temperature. But the calculations also reveal shortcomings in the interatomic potential. [References: 57]