By using the self-consistent discrete variational method, based upon density functional theory, an investigation was made of the electronic effect of kinks in the <100>{010} and ½<111>{011} edge dislocations in body-centered cubic Fe. The calculations indicated that the kink formation energy was closely related to the type of edge dislocation. The edge dislocations which contained kinks were less stable than the corresponding edge dislocations without kinks. Calculations were also made of the structural energy, interatomic energy, local density of states and charge-density differences in these systems. It was found that the bonds between the atoms along the slip direction in the kinked edge dislocations were strengthened, as compared with those in the corresponding edge dislocations. In addition, calculations of the structural energy and the local density of states showed that the atoms on the kink were more active than those in the corresponding edge dislocations. These results led to the conclusion that the kinks provided a structural and energetic preparation for dislocation motion.

Electronic Effect of Kink in the Edge Dislocation in BCC Iron - a First-Principles Study. L.Chen, C.Wang, T.Yu: Journal of Applied Physics, 2006, 100[2], 023715 (7pp)