Atomistic modelling based on the density functional theory was used to study the behavior of single defects in B2-FeAl. A comparative study of vacancy, as well as boron, carbon, nitrogen, and oxygen substituting Fe or Al atoms was presented in order to give new insights in the understanding of hardening associated to the presence of small radius atoms. The effects of these defects on lattice parameters, bulk moduli, and density of states at the Fermi level were compared. Also, their potential for hardening was discussed in light of their site preference and chemical bindings with Fe and Al atoms.

Comparative Behavior of Vacancy and C, B, N, O Atoms Single Defect on Hardening the B2-FeAl Structure - an Atomistic Study. A.Kellou, T.Grosdidier, H.Aourag: Intermetallics, 2006, 14[2], 142-8