The stability of various point defects in NiAl(100) has been investigated by first-principles calculations. For Al-rich surfaces, Ni vacancies within the first Al layer are energetically most favourable. For Ni-rich surfaces, so-called double defects, consisting of both Ni-antisite atom in the first Al layer and a Ni vacancy within the second Ni layer, form the configuration of lowest energy, superior to singular Ni antisites. An additional and significant energy gain is found in both cases by mutual lateral interaction of the defects, when they are arranged in the diagonal direction. Respective [Formula: see text] ordered configurations were found as the most stable structures. A 50:50 mixture of both defect types turns out to be even lower in energy than the ideal Al-terminated NiAl(100) surface, proving the latter to be metastable only. This is in line with the often reported inability in experiments to prepare ideal NiAl(100) surfaces.
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