Highly optimized embedding atom method potential for Pt-Cu alloys

Abstract

We have developed an empirical and many-body type potential model for Pt-Cu alloys under the framework of the embedding atom method (EAM) formalism. This model can describe the structures and energies of clusters, bulk, surfaces, and defective systems of Pt-Cu alloy well. The test values of cohesive energies, surface formation energies, the formation energies of monovacancy defects, and surface adsorption energies are in good agreement with those predicted from ab-initio calculations. This demonstrates that the new model is able to handle complicated Pt-Cu alloy systems.