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

Published online by Cambridge University Press:  19 March 2012

Xianbao Duan ,
Zhengzheng Chen ,
Neeti Kapur ,
Xianghong Hao ,
Kyeongjae Cho  and
Bin Shan
Xianbao Duan
Affiliation:
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People’s Republic of China
Zhengzheng Chen
Affiliation:
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People’s Republic of China
Neeti Kapur
Affiliation:
Nanostellar Inc, 3696 Haven Ave, Redwood City, CA 94063, U.S.A.
Xianghong Hao
Affiliation:
Nanostellar Inc, 3696 Haven Ave, Redwood City, CA 94063, U.S.A.
Kyeongjae Cho
Affiliation:
Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, TX 75080, U.S.A.
Bin Shan*
Affiliation:
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People’s Republic of China Nanostellar Inc, 3696 Haven Ave, Redwood City, CA 94063, U.S.A.
*
*Corresponding author: bshan@mail.hust.edu.cn
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Abstract

Bimetallic 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.

Keywords

PdAusimulation

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