Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe
文献类型：期刊论文
| 作者 | Li YP ; Han C; Zhang CL; Jia K; Han PD; Wu XL(武晓雷); Li, YP
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2016-04-01 |
| 卷号 | 115页码:170-176 |
| 通讯作者邮箱 | yupingli123@163.com ; zcl2016@126.com |
| 关键词 | Alloying Impurities segregation gamma-Fe Grain boundary cohesion DFT |
| ISSN号 | 0927-0256 |
| 产权排序 | [Li, Yuping; Han, Cheng; Zhang, Caili; Jia, Kun; Han, Peide] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; [Li, Yuping; Han, Cheng; Zhang, Caili; Han, Peide] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China; [Wu, Xiaolei] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China |
| 通讯作者 | Li, YP ; Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China. |
| 中文摘要 | 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. |
| 分类号 | 二类/Q2 |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | S-CURVE TRANSITION ; NONEQUILIBRIUM PLASMA ; SATURATED-HYDROCARBONS ; DIFFUSION FLAMES ; PULSED DISCHARGE ; IGNITION ; MIXTURES ; OXIDATION ; KINETICS ; ENHANCEMENT |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1016/j.commatsci.2015.11.040 |
| 语种 | 英语 |
| WOS记录号 | WOS:000369692500022 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/58671]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Li, YP |
| 推荐引用方式 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.,...&Li, YP.(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. |
入库方式： OAI收割
来源：力学研究所
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