Site preference occupation of Ti, Ni, and Cr in Fe3Al compound



Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002