Molecular dynamics analysis of the wetting front structure in metal/metal systems

We developed two-body potentials based on ab initio molecular orbital calculations, and used these to perform molecular dynamics calculations of wetting in the Al/Cu, In/Cu and Zn/Cu systems in order to clarify the structure of the wetting front. To optimize the description of liquid/solid interface energetics, it was found that the interatomic potentials differed for the surfaces having different crystal orientations, even in the cases of the same pairs of elements. Different interaction energetics resulted in a difference in the wetting behavior on the (100) and (111) surfaces. A precursor film appeared in the nonreactive system, and the condition for film formation was estimated.