Abstract
The stability of the B2 CuxFe1−xAl phases and the energy of defect formation are studied using ab initio band calculations. For B2 CuxFe1−xAl alloys, vacancies in the 3d-metal sublattice and configurations with the minimum number of Fe-Cu bonds in the first coordination shell (including Fe antisite defects, which have a high local magnetic moment) are most stable. Complicated defect complexes with vacancies and displaced atoms, which are close to the atomic configurations of vacancy-ordered AlCu phases, can exist near the composition Cu0.875Fe0.125Al.
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