Band structure and X‐ray investigation of transition metal aluminides

Band structure and density of states of the transition metal aluminides VAl, CrAl, FeAl, CoAl, and NiAl are calculated using a modified KKR method and compared with various kinds of experimental soft X‐ray spectra. The trends of experimental observed physical properties through the 3d transition metal series are well reflected by the band structure data and turn out to be essentially due to the degree of filling up of the transition metal d‐band by Al p‐electrons. In particular the results are capable of explaining the instability of a homogeneous B2 phase in the case of CrAl.