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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.
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2014-07
Volume90Issue:04Pages:137-142
ISSN0927-0256
AbstractA 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.
KeywordNickel Sulfur First-principles Diffusion Stress Effect
Subject AreaMaterials Science
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000336656200018
Funding OrganizationThis 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.
DepartmentLNM材料介观力学性能的表征
Classification二类/Q2
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/48873
Collection非线性力学国家重点实验室
Corresponding AuthorHan, 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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