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Electronic Structure of the ∑3[111] Grain Boundary and Doping Effect in Ni

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Abstract

Based on the tight-binding bond recursion method, the energetics parameters of Σ3[111] grain boundary in nickel are investigated. The theoretical results indicate that the boron enhances interatomic energy between the host atoms, and between impurity and nickel atoms. Calculations of the energy of the grain boundary segregation show that boron, nitrogen, and phosphorus have the tendency to segregate onto the grain boundary and segregation property of boron is stronger than that of nitrogen and phosphorus.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China.

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Authors and Affiliations

  1. International Centre for Materials Physics Academia Sinica, Shenyang, 110015, China

    Wang Chongyu

  2. Central Iron and Steel Research Institute, Beijing, 100081, China

    Wang Chongyu & Zhao Dongliang

Authors
  1. Wang Chongyu
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  2. Zhao Dongliang
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Chongyu, W., Dongliang, Z. Electronic Structure of the ∑3[111] Grain Boundary and Doping Effect in Ni. MRS Online Proceedings Library 318, 571–576 (1993). https://doi.org/10.1557/PROC-318-571

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  • DOI: https://doi.org/10.1557/PROC-318-571

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