Self-consistent-field calculation of the structure of the static properties of the solid-fluid interface: The monomer systems

A study of the interface between the crystal phase and the fluid phase has been carried out using self-consistent-field theory calculations. The results are expressed in terms of two interfacial factors: the surface characteristic scaling factor ${\mathit{C}}_{\mathit{l}}^{\mathrm{*}}$ and the characteristic thickness of the interface ${\mathit{n}}^{\mathrm{*}}$. The interfacial structure and interfacial properties can be described employing those two factors. The influence of various parameters, such as the bulk concentration and energy parameters, on the structure and properties of interfaces are discussed in terms of ${\mathit{C}}_{\mathit{l}}^{\mathrm{*}}$ and ${\mathit{n}}^{\mathrm{*}}$. As a consequence, the surface free energies of some metal systems are estimated from the calculated results. They are compared with experimental values, and turn out to be in good agreement with them. Finally, the interfacial bond energies for some inorganic and metal crystals are analyzed, based on the calculated results in the context of the wetting condition.