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题名:
Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary
作者: Gong, HF; Wang, CB; Zhang, W; Huai, P; Lu, W; Zhu, ZY
刊名: MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
出版日期: 2016
卷号: 24, 期号:8, 页码:-
关键词: molecular dynamics ; binding strength ; He defect ; grain boundary
DOI: 10.1088/0965-0393/24/8/085004
通讯作者: Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Nucl Mat & Engn, Shanghai 201800, Peoples R China. ; Huai, P (reprint author), Chinese Acad Sci, Key Lab Nucl Radiat & Nucl Energy Technol, Shanghai 201800, Peoples R China.
文章类型: 期刊论文
英文摘要: He atoms tend to cluster and precipitate into bubbles that prefer to grow in the grain boundaries, resulting in high temperature He embrittlement with significantly degraded material properties. This is a major bottleneck in employing Ni-based alloys for applications such as molten salt reactors (MSRs). This paper focuses on understanding how the local grain boundary structure interacts with He atoms and how the local atomistic environment in the grain boundary influences the binding energy of He defects. Using molecular dynamics simulations, we have investigated the trapping capability of the Ni Sigma 3(1 (1) over bar2)[110] grain boundary to He defects (HeN) and to He-vacancy defects (HeNVM). The two defects in the Ni grain boundary exhibit geometries with high symmetry. The binding energy of an interstitial He atom to HeNVM defects is found to be generally larger in pure Ni than that in the grain boundary. We compared the binding energy of HeN defects to the Ni vacancy and to the Ni grain boundary, finding that the Ni vacancy possesses a higher trapping strength to HeN. We also found that the binding strength of HeN to the grain boundary is stronger than that of HeNVM to the grain boundary. The He-vacancy ratio in HeNVM defects does not significantly affect the binding energy in the grain boundary plane. The current work will provide insight in understanding the experimentally observed He bubble formation in Ni-based alloys and bridge atomic scale events and damage with macroscopic failure.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000386384400004
ISSN号: 0965-0393
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/26435
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Gong, HF,Wang, CB,Zhang, W,et al. Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2016-01-01,24(8):-.
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