CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
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
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume7Issue:14Pages:8421-8428
Subtype期刊论文
AbstractThe 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
Indexed BySCI
Language英语
WOS IDWOS:000393758700041
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27297
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
GB/T 7714
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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