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Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe
Li YP; Han C; Zhang CL; Jia K; Han PD; Wu XL(武晓雷); Li, YP; Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2016-04-01
Volume115Pages:170-176
ISSN0927-0256
AbstractTo get the atomic scale understanding of impurities induced intergranular embrittlement or enhancement and the control of these effects on austenitic stainless steels, behavior of impurities B and S at gamma-Fe grain boundary (GB) and effects of alloying elements (Cr, Ni, Mn, Co, Mo) additions on the cohesive properties of the gamma-Fe GB doped by impurities are investigated by performing density functional theory (DFT) calculations. The results showed that, as the GB enhancer and embrittler respectively, impurities B and S tend to stay at the interstitial sites of gamma-Fe GB, while alloying elements also can segregate at the GB studied. The presence of all the alloying elements considered can inhibit B GB segregation to some extent due to the higher segregation energies and can impair the enhancement effect of B on GB cohesion. However, these elements almost have no impact on GB segregation and embrittlement effect of S, except for Ni, Mn and Mo: Ni and Mo inhibit and improve S GB segregation, respectively; Mn and Mo strongly enhance and reduce S-induced GB embrittlement, respectively. Moreover, the remedial effect of (Cr + Ni), (Cr + Mn) on S-induced GB embrittlement is also discussed. Additional atomic structure and total valence charge density analysis demonstrated and explained our conclusions. (C) 2015 Elsevier B.V. All rights reserved.
KeywordAlloying Impurities Segregation Gamma-fe Grain Boundary Cohesion Dft
DOI10.1016/j.commatsci.2015.11.040
URL查看原文
Indexed BySCI ; EI
Language英语
WOS IDWOS:000369692500022
WOS KeywordS-CURVE TRANSITION ; NONEQUILIBRIUM PLASMA ; SATURATED-HYDROCARBONS ; DIFFUSION FLAMES ; PULSED DISCHARGE ; IGNITION ; MIXTURES ; OXIDATION ; KINETICS ; ENHANCEMENT
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
Funding OrganizationThis work was financially supported by the National Science Foundation of China (No. 51371123), the Specialized Research Foundation of the Doctoral Program for Institution of Higher Education (No. 2013140211003), the Natural Science Foundation of Shanxi Province (Nos. 2014011002-1, 2012011005-7), the China Scholarship Council (CSC) and Opening Fund of State Key Laboratory of Nonlinear Mechanics.
DepartmentLNM材料介观力学性能的表征
Classification二类/Q2
RankingFalse
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/58671
Collection非线性力学国家重点实验室
Corresponding AuthorLi, YP; Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Recommended Citation
GB/T 7714
Li YP,Han C,Zhang CL,et al. Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,115:170-176.
APA Li YP.,Han C.,Zhang CL.,Jia K.,Han PD.,...&Zhang, CL .(2016).Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe.COMPUTATIONAL MATERIALS SCIENCE,115,170-176.
MLA Li YP,et al."Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe".COMPUTATIONAL MATERIALS SCIENCE 115(2016):170-176.
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