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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.
2014-07
发表期刊COMPUTATIONAL MATERIALS SCIENCE
卷号90期号:04页码:137-142
ISSN0927-0256
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.
关键词Nickel Sulfur First-principles Diffusion Stress Effect
学科领域Materials Science
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收录类别SCI ; EI
语种英语
WOS记录号WOS:000336656200018
项目资助者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.
课题组名称LNM材料介观力学性能的表征
论文分区二类/Q2
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://dspace.imech.ac.cn/handle/311007/48873
专题非线性力学国家重点实验室
通讯作者Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China.
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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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