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Atomistic computer study on Mg segregation in the Ni3Al grain boundary

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Abstract

The embedded atom method (EAM) was applied to calculate the energy on Mg doping in polycrystalline Ni3Al. The EAM predicted the energy of Mg in Al site in grain boundary is lower than that of Mg in Ni site and much lower than that of Mg in Al or Ni site in bulk and in free surface. It means that Mg would segregate to grain boundary rather than bulk and free surface and Mg will favor to be the substitute of Al rather than of Ni in grain boundary. These results were consistent with the experiments that Mg segregated to grain boundaries with Al depletion and Ni enrichment.

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Authors and Affiliations

  1. Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050, Shanghai, China

    Bingyao Jiang, Xianghuai Liu & Shichang Zou

  2. Department of Materials, Shanghai Jiaotong University, 200030, Shanghai, China

    Jian Sun

  3. Department of Materials, Fudan University, 200433, Shanghai, China

    Jian Wang

Authors
  1. Bingyao Jiang
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  2. Xianghuai Liu
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  3. Shichang Zou
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  4. Jian Sun
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  5. Jian Wang
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Jiang, B., Liu, X., Zou, S. et al. Atomistic computer study on Mg segregation in the Ni3Al grain boundary. Journal of Materials Research 13, 1741–1744 (1998). https://doi.org/10.1557/JMR.1998.0242

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  • DOI: https://doi.org/10.1557/JMR.1998.0242

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