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Development And Application Of Chen-Mobius Lattice Inversion Potential For Pd-Au Alloy

Xianbao Duan, Zhengzheng Chen, Neeti Kapur, Xianghong Hao, Kyeongjae Cho, Bin Shan

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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.