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题名:
Diffusion of tellurium at nickel grain boundaries: a first-principles study
作者: Wang, CY; Han, H; Wickramaratne, D; Zhang, W; Wang, H; Ye, XX; Guo, YL; Shao, K; Huai, P
刊名: RSC ADVANCES
出版日期: 2017
卷号: 7, 期号:14, 页码:8421-8428
DOI: 10.1039/c6ra28435c
文章类型: 期刊论文
英文摘要: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000393758700041
ISSN号: 2046-2069
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27297
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:
Wang, CY,Han, H,Wickramaratne, D,et al. Diffusion of tellurium at nickel grain boundaries: a first-principles study[J]. RSC ADVANCES,2017-01-01,7(14):8421-8428.
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文件名: Diffusion of tellurium at nickel grain boundaries a first-principles study.pdf
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