| 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.
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| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2016-04-01 | |
| Volume | 115Pages:170-176 |
| ISSN | 0927-0256 |
| Abstract | To 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. |
| Keyword | Alloying Impurities Segregation Gamma-fe Grain Boundary Cohesion Dft |
| DOI | 10.1016/j.commatsci.2015.11.040 |
| URL | 查看原文 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000369692500022 |
| WOS Keyword | S-CURVE TRANSITION ; NONEQUILIBRIUM PLASMA ; SATURATED-HYDROCARBONS ; DIFFUSION FLAMES ; PULSED DISCHARGE ; IGNITION ; MIXTURES ; OXIDATION ; KINETICS ; ENHANCEMENT |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| Funding Organization | This 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. |
| Department | LNM材料介观力学性能的表征 |
| Classification | 二类/Q2 |
| Ranking | False |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/58671 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Li, 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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| a2016-048.pdf（1941KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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