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Electronic States and Doping Effect of Carbon in the Kink of BCC Iron

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Abstract:

By the use of the first-principles method, based upon density functional theory, we investigated the effect of C upon the electronic structure of a kink on the ½[111](1¯10) edge dislocation in bcc iron. The results show that C has a tendency to segregate towards the kink. The structural energies of some atoms of interest in the kink with C are lower than those of corresponding atoms in the clean kink. Furthermore, the interactions between C and the neighboring Fe atoms are very strong due to the hybridization between the C 2p state and the Fe 3d4s4p states. We find that there exists some charge accumulations between C and the neighboring Fe atoms. The analysis of the electronic structure indicates that the introduction of C can stabilize the kink system and impede the sideways motion of the kink. The C induces a strong pinning effect on the ½[111](1¯10) edge dislocation and may result in solid solute hardening.

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Defects and Diffusion in Metals XI

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Periodical:

Defect and Diffusion Forum (Volume 293)

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1-9

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https://doi.org/10.4028/www.scientific.net/DDF.293.1

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Online since:

August 2009

Authors:

Zheng Chen Qiu, Can Fang Xia, Li Qun Chen

Keywords:

Dislocation, Electronic Structure, Impurity, Iron, Kink

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© 2009 Trans Tech Publications Ltd. All Rights Reserved

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