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

Ab Initio Calculations of the Stability and Structural Defects of the B2 CuxFe1-xAl Phases. E.V.Shalaeva, N.I.Medvedeva, I.R.Shein: Physics of the Solid State, 2007, 49[7], 1253-8