First-principles study of the effect of phosphorus on nickel grain boundary
文献类型：期刊论文
| 作者 | Liu, WG ; Ren, CL ; Han, H ; Tan, J ; Zou, Y ; Zhou, XT ; Huai, P ; Xu, HJ |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2014 |
| 卷号 | 115期号:4 |
| 关键词 | INDUCED EMBRITTLEMENT SOLUTE SEGREGATION POINT-DEFECTS ALLOY 718 SUPERALLOY EXCHANGE METALS BORON |
| ISSN号 | 0021-8979 |
| 通讯作者 | hanhan@sinap.ac.cn ; xuhongjie@sinap.ac.cn |
| 英文摘要 | Based on first-principles quantum-mechanical calculations, the impurity-dopant effects of phosphorus on Sigma 5(012) symmetrical tilt grain boundary in nickel have been studied. The calculated binding energy suggests that phosphorus has a strong tendency to segregate to the grain boundary. Phosphorus forms strong and covalent-like bonding with nickel, which is beneficial to the grain boundary cohesion. However, a too high phosphorus content can result in a thin and fragile zone in the grain boundary, due to the repulsion between phosphorus atoms. As the concentration of phosphorus increases, the strength of the grain boundary increases first and then decreases. Obviously, there exists an optimum concentration for phosphorus segregation, which is consistent with observed segregation behaviors of phosphorus in the grain boundary of nickel. This work is very helpful to understand the comprehensive effects of phosphorus. (C) 2014 AIP Publishing LLC. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000331210800053 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14145]  |
| 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,Ren, CL,Han, H,et al. First-principles study of the effect of phosphorus on nickel grain boundary[J]. JOURNAL OF APPLIED PHYSICS,2014,115(4). |
| APA | Liu, WG.,Ren, CL.,Han, H.,Tan, J.,Zou, Y.,...&Xu, HJ.(2014).First-principles study of the effect of phosphorus on nickel grain boundary.JOURNAL OF APPLIED PHYSICS,115(4). |
| MLA | Liu, WG,et al."First-principles study of the effect of phosphorus on nickel grain boundary".JOURNAL OF APPLIED PHYSICS 115.4(2014). |
入库方式： OAI收割
来源：上海应用物理研究所
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