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

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.
Authors:
; ; ; ; ; ;  [1] ;  [2] ;  [3]
  1. Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)
  2. (China)
  3. Department of Physics, Shandong University, Jinan Shandong 250100 (China)
Publication Date:
OSTI Identifier:
22275650
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BINDING ENERGY; CONCENTRATION RATIO; COVALENCE; GRAIN BOUNDARIES; NICKEL; PHOSPHORUS; QUANTUM MECHANICS