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

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.