Structure of liquid metal alloys: Transferability of local pseudopotentials - A preliminary study

摘要

The structure of the s-p bonded metals in the liquid state is currently predicted from first principles pseudopotentials and simple local model potentials, but often at the qualitative level. The transferability of these pseudopotentials from the pure liquids to liquid alloys of these metals remains therefore unclear. We suggest here that the transferability can be improved by considering a simple local model whose parameters are determined from a fit to the experimental structure factor of the pure liquids. The method is illustrated on the Al-x-Ge1-x alloy. (c) 2007 Elsevier B.V. All rights reserved.