Atomistic study of the effect of B addition in the FeAl compound
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First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the ordered stoechiometric B2 FeAl intermetallic. A set of configurations was considered for studying the bulk behaviour: B in tetrahedral and octahedral interstitial positions or substituting Al and Fe. For the analysis of the segregation at the grain boundary, calculations were done for B substituting Al and Fe at three different locations and for B filling empty spaces along the interface. In each case, the defect formation energies were calculated to determine the site preference and their relative stability. The results indicate that B doping is metastable in the bulk and tends to segregate along the grain boundary. The overall behaviour of the B atoms at the boundary is essentially driven by the strong Fe–B interactions.
KeywordsFormation Energy Boron Atom Tetrahedral Site Coincidence Site Lattice Tilt Boundary
- 1.Fraczkiewicz A, Gay A-S, Biscondi M (1998) Mater Sci Eng A 258:108Google Scholar
- 24.Kresse G, Hafner J (1993) Phys Rev B 47:558; (1994) 49:14251 Google Scholar
- 33.Villars P, Calvert LD (1986) Pearson’s handbook of crystallographic data for intermetallic phases. American Society for Metals, Metals ParkGoogle Scholar