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

Abstract:

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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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Periodical:

Edited by:

David J. Fisher

Pages:

1-9

DOI:

10.4028/www.scientific.net/DDF.293.1

Citation:

Z. C. Qiu et al., "Electronic States and Doping Effect of Carbon in the Kink of BCC Iron ", Defect and Diffusion Forum, Vol. 293, pp. 1-9, 2009

Online since:

August 2009

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$35.00

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