Diffusion of tellurium at nickel grain boundaries: a first-principles study
Wang, CY; Han, H; Wickramaratne, D; Zhang, W; Wang, H; Ye, XX; Guo, YL; Shao, K; Huai, P
2017
发表期刊RSC ADVANCES
ISSN2046-2069
卷号7期号:14页码:8421-8428
文章类型期刊论文
摘要The knowledge of the behavior of Te in nickel grain boundaries (GB) is of significant importance for the application of nickel alloys in molten salt reactors. The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Our first-principles calculations indicate the segregation of Te is most favorable at Sigma = 5 (021) GB and the weakest at Sigma = 3 (111) GB. The diffusion barriers of Te increase in sequence: Sigma = 11 (11 (3) over bar), Sigma = 9 (221), Sigma = 3 (111) and Sigma = 5 (021). The calculated diffusion barrier of Te on Sigma = 11 (11 (3) over bar) is 0.35 eV lower than in the bulk, indicating a fast diffusion of Te along this GB. We also consider the effect of strain on the diffusion and find it to be sensitive to the different GB types. When the tensile strain is up to 4%, the diffusion barriers of Te are lowered by 0.51 eV and 0.15 eV for Sigma = 5 (021) and Sigma = 11 (11 (3) over bar), respectively. In contrast, this effect for Sigma = 3 (111) is negligible.
DOI10.1039/c6ra28435c
收录类别SCI
语种英语
WOS记录号WOS:000393758700041
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27297
专题中科院上海应用物理研究所2011-2018年
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Wang, CY,Han, H,Wickramaratne, D,et al. Diffusion of tellurium at nickel grain boundaries: a first-principles study[J]. RSC ADVANCES,2017,7(14):8421-8428.
APA Wang, CY.,Han, H.,Wickramaratne, D.,Zhang, W.,Wang, H.,...&Huai, P.(2017).Diffusion of tellurium at nickel grain boundaries: a first-principles study.RSC ADVANCES,7(14),8421-8428.
MLA Wang, CY,et al."Diffusion of tellurium at nickel grain boundaries: a first-principles study".RSC ADVANCES 7.14(2017):8421-8428.
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