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

Science china(Technological sciences) 2009年第5期52卷 1212-1218页

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 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

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 *** effects of hydrogen on the kinks are *** 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 *** indicates that the migration of kink,*** 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

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First-principles investigation of the impurity-kink interaction in bcc iron

引用

Chinese Science Bulletin 2008年第12期53卷 1796-1803页

作者： yu tao chen liqun wang chongyu qiu zhengchen DU JunPing central Iron and Steel Research Institute Beijing 100081 China college of sciences Central South University of Forestry and Technology Changsha 410004 China Department of Physics Tsinghua University Beijing 10084 China

Using the first-principles self-consistent discrete variational method based on density functional theory, we investigated the effect of light impurities C and N on the electronic structure of kink on the [100](010) edge dislocation (ED) in bcc iron. Our energetic calculations show that the light impurities have a strong segregation tendency to enter the kink. The results of the charge distribution and the local den-sity of states indicate that the strong bonds between the impurity atoms and the neighboring Fe atoms are formed due to the hybridizations of impurity atoms 2p states and Fe 3d4s4p states. The introduction of light impurities can stabilize the kink system, and impedes the sideward motion of the kink in the [100](010) ED. This is, the light impurities induce a strong pinning effect on the [100](010) ED and may result in the solid solute hardening.

关键词：电子结构交互作用杂质密度泛函理论铁

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