Abstract
The structures and energies of point defects and point defect complexes inB 2 iron aluminium FeAl are calculated using a local density functional theory based methodwith large supercells. Particular emphasis is given to pseudopotential quality, choice ofchemical potentials used to calculate defect formation energies, and how these are affectedby magnetism. Both purely native defects and those containing boron atomsare considered. It is found that the relative stabilities of isolated point defectsversus defect complexes depends on whether the material contains excess iron oraluminium. The situation in material containing boron is further complicated by theexistence of iron borides in more than one form. We propose that the interactionbetween point defects, dislocations, and antiphase boundaries, where the localatomic environment has some similarities with antisite defects, also depends on thealloy composition. It is likely that these interactions are part of the underlyingmechanism responsible for the unusual mechanical properties of iron aluminides.
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