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Electronic Structure of the ∑3[111] Grain Boundary and Doping Effect in Ni

Published online by Cambridge University Press:  21 February 2011

Wang Chongyu  and
Zhao Dongliang
Wang Chongyu
Affiliation:
International Centre for Materials Physics, Academia Sinica, Shenyang 110015 Central Iron and Steel Research Institute, Beijing 100081, China
Zhao Dongliang
Affiliation:
Central Iron and Steel Research Institute, Beijing 100081, China
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Abstract

Based on the tight-binding bond recursion method, the energetics parameters of ∑3[111] grain boundary in nickel are investigated. The theoretical results indicate that the boron enhances interatomic energy between the host atoms, and between impurity and nickel atoms. Calculations of the energy of the grain boundary segregation show that boron, nitrogen, and phosphorus have the tendency to segregate onto the grain boundary and segregation property of boron is stronger than that of nitrogen and phosphorus.

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