Electronic structure near (210) tilt boundaries in nickel
- 15 August 1989
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 40 (5) , 3413-3416
- https://doi.org/10.1103/physrevb.40.3413
Abstract
We report the first self-consistent electronic structure calculations of an isolated Σ5 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.Keywords
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