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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
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.

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Copyright
Copyright © Materials Research Society 2012

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