Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary
Gong, HF; Wang, CB; Zhang, W; Huai, P; Lu, W; Zhu, ZY; 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.
2016
发表期刊MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
ISSN0965-0393
卷号24期号:8页码:-
文章类型期刊论文
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.
关键词Molecular Dynamics Binding Strength He Defect Grain Boundary
DOI10.1088/0965-0393/24/8/085004
收录类别SCI
语种英语
WOS记录号WOS:000386384400004
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/26435
专题中科院上海应用物理研究所2011-2018年
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.
推荐引用方式
GB/T 7714
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,2016,24(8):-.
APA Gong, HF.,Wang, CB.,Zhang, W.,Huai, P.,Lu, W.,...&Huai, P .(2016).Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,24(8),-.
MLA Gong, HF,et al."Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 24.8(2016):-.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Atomistic simulation(2561KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Gong, HF]的文章
[Wang, CB]的文章
[Zhang, W]的文章
百度学术
百度学术中相似的文章
[Gong, HF]的文章
[Wang, CB]的文章
[Zhang, W]的文章
必应学术
必应学术中相似的文章
[Gong, HF]的文章
[Wang, CB]的文章
[Zhang, W]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。