Electronic structure near (210) tilt boundaries in nickel

We report the first self-consistent electronic structure calculations of an isolated {Σ}5 tilt boundary in a transition metal, including the effects of segregants that induce intergranular brittleness. The local densities of states near the grain boundary show narrowed d bands due to reduced coordination, with the full band width restored within three layers. The presence of S segregants at the grain boundary inhibits Ni bonding across the interface, though the effect of the impurities is effectively screened within three layers.