First-principles study of the effect of phosphorus on nickel grain boundary

Journal Article · Tue Jan 28 04:00:00 EST 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4863181· OSTI ID:22275650

Liu, Wenguan; Ren, Cuilan; Han, Han; Zou, Yang; Zhou, Xingtai; Huai, Ping; Xu, Hongjie ^[1]; Tan, Jie ^[2]

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1. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)
2. Department of Physics, Shandong University, Jinan Shandong 250100 (China)

Based on first-principles quantum-mechanical calculations, the impurity-dopant effects of phosphorus on Σ5(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.

• OSTI ID: 22275650
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 4 Vol. 115; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINDING ENERGY
CONCENTRATION RATIO
COVALENCE
GRAIN BOUNDARIES
NICKEL
PHOSPHORUS
QUANTUM MECHANICS