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Title:
Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study
Author: Dong N; Zhang CL; Liu H; Li J; Wu XL(武晓雷); Han PD
Source: COMPUTATIONAL MATERIALS SCIENCE
Issued Date: 2014-07
Volume: 90, Issue:04, Pages:137-142
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
Language: 英语
Indexed Type: SCI ; EI
Corresponding Author: Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China.
Correspondent Email: hanpeide@126.com
Related URLs: 查看原文
WOS ID: WOS:000336656200018
ISSN: 0927-0256
Rank: [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
Subject: Materials Science
Department: LNM材料介观力学性能的表征
Classification: 二类/Q2
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/48873
Appears in Collections:非线性力学国家重点实验室_期刊论文

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Recommended Citation:
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,2014-07-01,90(04):137-142.
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