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

Rongjian Pan (), Aitao Tang, Xiaoyong Wu, Lu Wu, Wen He, Bang Wen, Tingting Zheng and Haidong Wang
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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
Lu Wu: The First Sub-Institute, 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
Tingting Zheng: The First Sub-Institute, Nuclear Power Institute of China
Haidong Wang: The First Sub-Institute, Nuclear Power Institute of China

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 6, 1-4

Abstract: 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

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-100047-8

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