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Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane-wave (APW) ϩ local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals.

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Based on ab initio calculations for Fe-Al B2 phase with and without the vacancies, the authors studied the influence of alloying by Ni, Cr, and V on the energy of vacancy formation. The authors predict that the presence of these alloying elements in the vicinity of the vacancy on the Fe site increases the energy of the vacancy formation. The present article discusses the changes of the electron charge redistribution in the vicinity of the vacancy in Fe-Al alloyed with these transition metals and link the preference of their site occupation with the peculiarities of the electron density redistribution. In addition, the authors report on the results of calculations of different types of antisite defects in Fe-Al and show that the formation of the antisite on the Al site is the energetically preferable configuration for this defect. The obtained results are in agreement with the experimental data.