Abstract
The site occupation in the Ni-Nb $\ensuremath{\mu}$ phase is computed from first principles as a function of temperature and composition. It is shown that an empirical rule of thumb based on atomic size, as well as a recently formulated rule based on the approximate point group and the degeneracy of the electronic d-like states, can explain the gross features of the site occupations. However, neither rule explains the distinct behavior of the 12-fold-coordinated $3a$ and $18h$ sites in the $\ensuremath{\mu}$ phase. The strong Ni preference of the $18h$ site and the mixed occupancy of the $3a$ site is explained on the basis of an analysis of ordering tendencies. Predicted site occupations qualitatively agree with recent Rietveld measurements. A comparison with the compound energy model is made and the limitations of the latter are discussed.
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