Density Functional Theory Study of Kink with P in BCC Iron
The optimal geometries and mechanical properties of a kink with P are studied by applying density functional theory to the ½(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(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(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.
David J. Fisher
L. Q. Chen et al., "Density Functional Theory Study of Kink with P in BCC Iron", Defect and Diffusion Forum, Vols. 305-306, pp. 39-47, 2010