First-principles investigation of the impurity-kink interaction in bcc iron

Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100]（010） edge dislocation （ED） in bcc iron. Our energetic calculations show that the light im...

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Bibliographic Details
Published in:Chinese science bulletin 2008-06, Vol.53 (12), p.1796-1803
Main Authors: Yu, Tao, Chen, LiQun, Wang, ChongYu, Qiu, ZhengChen, Du, JunPing
Format: Article
Language:English
Subjects:
Chemistry/Food Science
Earth Sciences
Engineering
Humanities and Social Sciences
Life Sciences
multidisciplinary
Physics
Science
Science (multidisciplinary)
交互作用
密度泛函理论
电子结构
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Summary:Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100]（010） edge dislocation （ED） in bcc iron. Our energetic calculations show that the light impurities have a strong segregation tendency to enter the kink. The results of the charge distribution and the local density of states indicate that the strong bonds between the impurity atoms and the neighboring Fe atoms are formed due to the hybridizations of impurity atoms 2p states and Fe 3d4s4p states. The introduction of light impurities can stabilize the kink system, and impedes the sideward motion of the kink in the [100]（010） ED. This is, the light impurities induce a strong pinning effect on the [100]（010） ED and may result in the solid solute hardening.
ISSN:1001-6538
2095-9273
1861-9541
2095-9281
DOI:10.1007/s11434-008-0256-y