Density Functional Theory Study of Kink with P in BCC Iron

Abstract:

The optimal geometries and mechanical properties of a kink with P are studied by applying density functional theory to the ½[111](1¯10) edge dislocation in bcc iron. The calculated impurity segregation energy shows that the P atom can be potentially trapped by the kink, and the doping P preferably segregates to the core region of the ½[111](1¯10) edge dislocation rather than to the <100>(010) edge dislocation. The analysis of the electronic structure indicates that the sideward motion of the kink is impeded owing to strong a interaction between P and neighboring Fe atoms. That is, the P induces a pinning effect on the ½[111](1¯10) edge dislocation. The hybridizations between P and Fe come from P 3p and Fe 3d4s4p. The p and d states have an obvious orientation, which may not be favorable to the toughness of iron. The localized effect of the P-kink complex distinctly affects the electronic structure as well as the energy of the system.

• Periodical: Defect and Diffusion Forum (Volumes 305-306)
• Pages: 39-47
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.305-306.39
• Online since: October 2010
• Authors: Li Qun Chen, Tao Yu, Zheng Chen Qiu
• Keywords: Dislocation, Electronic Structure, Impurity, Kink

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