The effect of hydrogen on the electronic structure of kink in bcc iron  

作　　者：CHEN LiQun1,QIU ZhengChen1,YU Tao2 & WANG ChongYu2,3,4 1 College of Sciences,Central South University of Forestry and Technology,Changsha 410004,China 2 Central Iron and Steel Research Institute,Beijing 100081,China 3 Department of Physics,Tsinghua University,Beijing 100084,China 4 International Center for Materials Physics,Chinese Academy of Sciences,Shenyang 110016,China 

出　　处：《Science China(Technological Sciences)》2009年第5期1212-1218,共7页中国科学（技术科学英文版）

基　　金：Supported by the National Basic Research Program of China (Grant No. 2006CB605102);Science Foundation of Central South University of Forestry & Technology (Grant No. 06y016)

摘　　要：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 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.

关 键 词：ELECTRONIC structure DISLOCATION KINK IMPURITY 

分 类 号：TG111[金属学及工艺—物理冶金]