Using the first-principles self-consistent discrete variational method based on density functional theory, we have investigated the effect of impurity P on the electronic structure of the kink on the ［100］(010) edge dislocations in bcc iron. Furthermore，we have calculated the segregation energy, the interatomic energy, the local density of states and the charge density. Our results show that the P atom proeures electrons from its neighboring Fe atoms when trace P is introduced into interstitial sites in the kink. It is found that the interactions between impurity P atom and neighboring Fe atoms are strengthened due to the strong hybridizations between P-p with Fe-3d4s4p states. The migration of kink and dislocation motion are impeded by P, which may be beneficial to increase the strength of material. Meanwhile, the bonding between the impurity P and the host Fe atoms are mainly ascribed to contribution of p and d states, which leads to the bonding between them to have strong orientation. This is not beneficial to the toughness of materials.

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The electronic structures of kinks in the [100](010) and 1/2[111](−110) edge dislocations in bcc ironcontaining hydrogen are investigated by means of the first-principles DMol method and the discrete variational method. The effects of hydrogen on the kinks are discussed. The results show that hydrogen forms weak bonding states with its neighboring host atoms, and since hydrogen draws charge from its neighboring host atoms, the interactions between most of the host atoms are weakened compared with those of the corresponding atomic pairs in the clean kinks. This indicates that the migration of kink, i.e. the motion of dislocation, is easier in the doping hydrogen kink than in the clean kink, which may be the solid solution softening effect resulting from the impurity hydrogen. electronic structure, dislocation, kink, impurity

The self-consistent discrete variational method and the DMol method， based on the density functional theory， are employed to study the electronic structure and the doping effect （N，O） of the kink in the 1/2［111］（110） edge dislocation of body-centred cubic Fe. Our calculations of energies （impurity segregation energy and structural energy） show that N and O each have a strong segregation tendency to enter a kink region， which is related to the lattice distortion introduced by the kink. Furthermore， we find that there exist some charge accumulations between impurity and its neighbouring Fe atoms， resulting in unhomogeneous charge distribution in the kink. N and O atoms obtain electrons while the neighbouring Fe atoms lose electrons. It is found that the interactions between impurity N atom and neighbouring Fe atoms are strengthened due to the strong hybridizations between N-p and Fe-3d4s4p states. The migrations of kink and dislocation motion are impeded by N， which may be beneficial to an increase in strength of material. While the interaction between O and its neighbouring Fe atoms is weaker. The localized effect of impurity-kink complex distinctly affects the electronic structure and properties of the system.