The effect of boron on the electronic structure of dislocation in NiAl  

作　　者：CHEN LiQun YU Tao 

机构地区：[1]College of Sciences, Central South University of Forestry & Technology, Changsha 410004, China [2]Central Iron and Steel Research Institute, Beijing 100081, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2011年第5期815-820,共6页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10705055)

摘　　要：The segregation effect of B on the [100]（010） edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation en- ergy 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 may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.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 may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.

关 键 词：electronic structure DISLOCATION IMPURITY 

分 类 号：O613.71[理学—无机化学] TG111.7[理学—化学]