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

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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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Authors and Affiliations

  1. School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, Hubei, People’s Republic of China

    Xianbao Duan, Zhengzheng Chen & Bin Shan

  2. Nanostellar Inc, 3696 Haven Ave, Redwood City, 94063, CA, USA

    Neeti Kapur, Xianghong Hao & Bin Shan

  3. Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, 75080, TX, USA

    Kyeongjae Cho

Authors
  1. Xianbao Duan
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  2. Zhengzheng Chen
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  3. Neeti Kapur
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  4. Xianghong Hao
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  5. Kyeongjae Cho
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  6. Bin Shan
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Correspondence to Bin Shan.

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Duan, X., Chen, Z., Kapur, N. et al. Development and Application of Chen-Mobius Lattice Inversion Potential for Pd-Au Alloy. MRS Online Proceedings Library 1369, 11301 (2011). https://doi.org/10.1557/opl.2012.509

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