Density Functional Theory Study of Kink with P in BCC Iron
| Periodical | Defect and Diffusion Forum (Volumes 305 - 306) |
|---|---|
| Main Theme | Defects and Diffusion in Metals XII |
| Edited by | David J. Fisher |
| Pages | 39-47 |
| DOI | 10.4028/www.scientific.net/DDF.305-306.39 |
| Citation | Li Qun Chen et al., 2010, Defect and Diffusion Forum, 305-306, 39 |
| Online since | October, 2010 |
| Authors | Li Qun Chen, Tao Yu, Zheng Chen Qiu |
| Keywords | Dislocation, Electronic Structure, Impurity, Kink |
| Price | US$ 28,- |
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.
