Diffusion of tellurium at nickel grain boundaries: a first-principles study
文献类型：期刊论文
| 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 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c6ra28435c |
| 文献子类 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000393758700041 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/27297]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：上海应用物理研究所
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