Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study
文献类型：期刊论文
| 作者 | Dong N; Zhang CL; Liu H; Li J; Wu XL(武晓雷) ; Han PD
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2014-07 |
| 卷号 | 90期号:04页码:137-142 |
| 通讯作者邮箱 | hanpeide@126.com |
| 关键词 | Nickel Sulfur First-principles Diffusion Stress effect |
| ISSN号 | 0927-0256 |
| 产权排序 | [Dong, Nan; Zhang, Caili; Liu, Hui; Li, Juan; Han, Peide] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China; [Dong, Nan; Zhang, Caili; Liu, Hui; Li, Juan; Han, Peide] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; [Wu, Xiaolei] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China |
| 通讯作者 | Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China. |
| 合作状况 | 国内 |
| 中文摘要 | 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. |
| 学科主题 | Materials Science |
| 分类号 | 二类/Q2 |
| 收录类别 | SCI ; EI |
| 资助信息 | 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. |
| 原文出处 | http://dx.doi.org/10.1016/j.commatsci.2014.04.005 |
| 语种 | 英语 |
| WOS记录号 | WOS:000336656200018 |
| 公开日期 | 2014-07-03 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/48873]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：力学研究所
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