| Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study | |
Dong N; Zhang CL; Liu H; Li J; Wu XL(武晓雷) ; Han PD; Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China.
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| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2014-07 | |
| Volume | 90Issue:04Pages:137-142 |
| ISSN | 0927-0256 |
| Abstract | A systematic investigation regarding the effect of stress on the stability and diffusion behavior of S impurity in Ni was carried out via first-principles methods. A comparison of the formation energy of S in Ni indicated that S more easily forms as a solution atom with increasing S concentration in Ni supercells, but the binding energy showed that as the concentration of S that dissolved into Ni increased, the structure became less stable. The diffusion barrier via the octahedral-tetrahedral-octahedral site path was always lower than that via the octahedral-octahedral site path. The diffusion barrier of single S decreased with increase in tensile stress. S diffusion accelerated under applied tensile stress, which was disadvantageous in suppressing S retention in Ni. These results implied that even at a low concentration, dissolved S still had a tendency of precipitating from the Ni matrix, to further increase the stability of the system. (C) 2014 Elsevier B. V. All rights reserved. |
| Keyword | Nickel Sulfur First-principles Diffusion Stress Effect |
| Subject Area | Materials Science |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000336656200018 |
| Funding Organization | This research was supported by the National Natural Science Foundation of China (Grant No. 51371123), the National Natural Science Foundation of Shanxi province (Grant No. 2014011045), the Research Fund for the Doctoral Program of Higher Education of China (20131402110003), Graduate Science and Technology Innovation Fund of Shanxi province (Grant No. 20133043) and Graduate Science and Technology Innovation Fund of Taiyuan University of Technology. |
| Department | LNM材料介观力学性能的表征 |
| Classification | 二类/Q2 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/48873 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China. |
| Recommended Citation GB/T 7714 | Dong N,Zhang CL,Liu H,et al. Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,90,04,:137-142. |
| APA | Dong N.,Zhang CL.,Liu H.,Li J.,Wu XL.,...&Han, PD .(2014).Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,90(04),137-142. |
| MLA | Dong N,et al."Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 90.04(2014):137-142. |
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