Abstract
The local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni–deficient Ni3-xFexAl (x = 0.18 and 0.36) were investigated by means of 57Fe Mössbauer spectroscopy. The samples were characterized by X–ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni3Al. The value of calculated electric field gradient tensor Vzz = 1.6 1021 Vm−2 matches well with the results of Mössbauer spectroscopy and indicates that the Fe atoms occupy Ni sites.
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