Development and Application of Chen-Mobius Lattice Inversion Potential for Pd-Au Alloy

Abstract

ABSTRACTBimetallic Pd-Au nanoparticles have received much attention due to their potential applications in catalysis. We have developed a Pd-Au alloy potential based on Chen-Mobius lattice inversion method and applied it to the investigation of the melting of Pd-Au binary nanoparticles via molecular dynamics simulations. Our simulation results show the particle size dependence of the melting point and an enrichment of Au atoms to the surface near melting temperature.