First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary
文献类型：期刊论文
| 作者 | Liu, WG ; Han, H ; Ren, CL ; He, XJ ; Jia, YY ; Wang, S ; Zhang, W ; Li, ZJ ; Zhou, XT ; Zou, Y ; Huai, P ; Xu, HJ |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2014 |
| 卷号 | 88页码:22—27 |
| 关键词 | STRESS-CORROSION CRACKING SEGREGATION NICKEL SULFUR EXCHANGE BORON |
| ISSN号 | 0927-0256 |
| 通讯作者 | zouyang@sinap.ac.cn ; huaiping@sinap.ac.cn ; xuhongjie@sinap.ac.cn |
| 英文摘要 | Tellurium (Te) can lead to stress corrosion cracking in Ni-based Hastelloy N alloy. A first-principles investigation is presented to clarify this mechanism by simulating a Sigma 5(012) symmetrical tilt grain boundary (GB) with the existence of Te. In accordance with previous studies, we confirm preferential substitutional occupation of Te in the GB region. Te tends to form strong bonds with the neighboring Ni atoms. However, Te induces the GB expansion due to the mismatch in atom size, and thus weakens the interfacial Ni-Ni bonds which are essential to the GB cohesion. The effect of the Te concentration in GB is also investigated. (C) 2014 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000335445400004 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14143]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Liu, WG,Han, H,Ren, CL,et al. First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,88:22—27. |
| APA | Liu, WG.,Han, H.,Ren, CL.,He, XJ.,Jia, YY.,...&Xu, HJ.(2014).First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary.COMPUTATIONAL MATERIALS SCIENCE,88,22—27. |
| MLA | Liu, WG,et al."First-principles study of intergranular embrittlement induced by Te in the Ni Sigma 5 grain boundary".COMPUTATIONAL MATERIALS SCIENCE 88(2014):22—27. |
入库方式： OAI收割
来源：上海应用物理研究所
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