Density functional theory was used to study the segregation of B in [100](010) edge dislocation core in B2-ordered FeAl. It was demonstrated that the observed B atmosphere, accompanied by high Al depletion in the compressed region of the dislocation core, could not be attributed to the single substitution of B for Al or simple interstitial states. Instead, the calculation results suggested that B could segregate to the dilated region as interstitials (consistent with classical Cottrell theory) and that the B interstitials perhaps clustered together via the bridges of B substitution (for Al) in the dilated and compressed regions.

First-Principles Study of Boron Segregation to the Edge Dislocation in B2-Ordered FeAl. J.A.Yan, C.Y.Wang, S.Y.Wang: Physical Review B, 2005, 72[13], 134108 (6pp)