Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| First-principles study of the effect of phosphorus on nickel grain boundary | |
| Liu, WG; Ren, CL; Han, H; Tan, J; Zou, Y; Zhou, XT; Huai, P; Xu, HJ; hanhan@sinap.ac.cn; xuhongjie@sinap.ac.cn | |
| 2014 | |
| Source Publication | JOURNAL OF APPLIED PHYSICS
 |
| ISSN | 0021-8979 |
| Volume | 115Issue:4 |
| Abstract | 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. |
| Keyword | Induced Embrittlement Solute Segregation Point-defects Alloy 718 Superalloy Exchange Metals Boron |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000331210800053 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/14145 |
| Collection | 中科院上海应用物理研究所2011-2019年 |
| Corresponding Author | hanhan@sinap.ac.cn; xuhongjie@sinap.ac.cn |
| Recommended Citation 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.,...&xuhongjie@sinap.ac.cn.(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). |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| First-principles stu（4307KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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