Comparative behavior of vacancy and C, B, N, O atoms single defect on hardening the B2-FeAl structure: An atomistic study

Atomistic modeling based on the density functional theory (DFT) is 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 is 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 modulii, and density of states at the Fermi level are compared. Also, their potential for hardening is discussed in light of their site preference and chemical bindings with Fe and Al atoms.