Boron-substitution and defects in B2-type AlNi compound: Site-preference and influence on structural, thermodynamic and electronic properties

Using a combination of theoretical (first-principles total-energy and electronic structure calculations) as well as experimental (structural, thermodynamics) techniques, we systematically investigated the influence of B incorporation on the structural, electronic and thermodynamic properties of a series of technologically-important B-containing AlNi matrix. Special attention was paid to calculating the energy cost of placing B at various sites within the cubic unit cell. The most energetically favorable defects were identified to be, depending on initial stoichiometry, substitutional B at Al site (B Al ), Ni vacancy ( V Ni ), or Ni antisite (Ni Al ). We show that the induced variation in the lattice parameters can be correlated with the type and concentration of the involved defects: e.g. the surge of V Ni defects leads to a stronger lattice-parameter reduction, that of Ni Al ones to a relatively weaker reduction while that of B Al defects to a much weaker influence. Both electronic band structure calculations as well as thermodynamics measurements indicate that the 3 d bands of Ni are fully occupied and magnetically unpolarized and that the resulting N ( E F ) is very small: all studied compounds are normal conductors with no trace of superconductivity or magnetic polarization.