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Effect of nonmetallic solutes on the stability of {10–12} tension twin boundary of zirconium: a first-principles study

Author

Listed:
  • Rongjian Pan

    (The First Sub-Institute, Nuclear Power Institute of China)

  • Aitao Tang

    (College of Materials Science and Engineering, Chongqing University)

  • Xiaoyong Wu

    (The First Sub-Institute, Nuclear Power Institute of China
    National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China)

  • Lu Wu

    (The First Sub-Institute, Nuclear Power Institute of China
    National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China)

  • Wen He

    (The First Sub-Institute, Nuclear Power Institute of China)

  • Bang Wen

    (The First Sub-Institute, Nuclear Power Institute of China
    National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China)

  • Tingting Zheng

    (The First Sub-Institute, Nuclear Power Institute of China)

  • Haidong Wang

    (The First Sub-Institute, Nuclear Power Institute of China)

Abstract

Effect of nonmetallic solutes on {10–12} tension twin boundary (TB) are investigated using first-principles calculations. Fourteen kinds of interstitial sites near the {10–12} tension TB for four nonmetallic solutes such as C, N, O, and H are considered. The results show that the C and O atoms are much easier to segregate from the {10–12} tension TB to the octahedral site 1, causing the {10–12} tension TB more stable. The N atom is much easier to segregate from the {10–12} tension TB to the octahedral site 4, causing the {10–12} tension TB more stable. The H atom is much easier to segregate from the {10–12} tension TB to these 14 interstitial positions, causing the {10–12} tension TB more stable. The effect of C, N, or O atom on the stability of {10–12} tension TB is greater than that of H atom. Graphical abstract

Suggested Citation

  • Rongjian Pan & Aitao Tang & Xiaoyong Wu & Lu Wu & Wen He & Bang Wen & Tingting Zheng & Haidong Wang, 2019. "Effect of nonmetallic solutes on the stability of {10–12} tension twin boundary of zirconium: a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(6), pages 1-4, June.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:6:d:10.1140_epjb_e2019-100047-8
    DOI: 10.1140/epjb/e2019-100047-8
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    Computational Methods;

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