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The electronic structures of kinks in the [100](010) and 1/2[111](-110) edge dislocations in bcc iron containing 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 hydro-gen 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 com-pared 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.
The electronic structures of kinks in the [100] (010) and 1/2 [111] (- 110) edge dislocations in bcc iron containing 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 hydro-gen forms weak bonding states with its neighbors host atoms, and from hydrogen draws charge from its neighbors host atoms, the interactions between most of the host atoms are weakened com-pared with those of the corresponding atomic pairs in the clean kinks.This indicates that the migration of kink, iethe 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.