The effect of boron on the electronic structure of dislocation in NiAl |
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| Authors: | CHEN LiQun & YU Tao College of Sciences Central South University of Forestry & Technology Changsha China Central Iron Steel Research Institute Beijing |
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| Institution: | CHEN LiQun1* & YU Tao2 1 College of Sciences,Central South University of Forestry & Technology,Changsha 410004,China,2 Central Iron and Steel Research Institute,Beijing 100081 |
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| Abstract: | The segregation effect of B on the 100](010) edge dislocation core in NiAl single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation energy and the charge distribution are calculated. The effects of B on the dislocation motion are discussed. The results show that B prefers to segregate at the Center-Al dislocation core. Moreover, B forms strong bonding states with its neighboring host atoms, which ma... |
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| Keywords: | electronic structure dislocation impurity |
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