Calculation of electronic properties of boundaries in Ni3Al Original Research Article

The effects of boron doping on both the Ni-d DOS and the cohesive properties of Ni3Al have been studied through the use of supercell models having the local composition of Ni3Al with and without B at grain boundaries. The calculations of the density of states are compared with experimental results obtained from electron energy loss near edge structures. The results suggest an increase in the intensity of the Ni-L2,3 white line when there is Ni enrichment; they also suggest that this increase disappears when B is added to the Ni-enriched model boundary, in agreement with experiment. The relationship between these results and cohesive enhancement as observed in B-doped Ni3Al is discussed.