Abstract
The structural, magnetic, and Mössbauer spectral properties of the approximant Al76Ni9Fe15 to a decagonal Al–Ni–Fe quasicrystal, complemented by ab-initio electronic structure and the hyperfine-interaction parameters calculations, are reported. The approximant studied crystallizes in the monoclinic space group C2/m with the lattice parameters a = 15.3898(3) Å, b = 8.0840(2) Å, c = 12.4169(2) Å, and β = 107.870(2)∘. The existence of a pseudogap in the calculated electronic density of states slightly above the Fermi level suggests electronic stabilization according to the Hume-Rothery-type mechanism. High metallicity of Al76Ni9Fe15 is predicted. Both the Mössbauer spectra and magnetic susceptibility data indicate that Al76Ni9Fe15 is a paramagnet down to 2.0 K. The presence of the distribution of the electric quadrupole splitting in the Mössbauer spectra measured in the temperature range 4.5–296.1 K is observed. The increase of the average quadrupole splitting with decreasing temperature is well described by a T3/2 power-law relation. The Debye temperature of Al76Ni9Fe15 is found to be 431(3) K.
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