  We have used a full-potential linear muffin-tin orbital method to calculate
the effects of oxygen impurities on the electronic structure of NiAl. Using the
supercell method with a 16-atom supercell we have investigated the cases where
an oxygen atom is substitutionally placed at either a nickel or an aluminum
site. Full relaxation of the atoms within the supercell was allowed. We found
that oxygen prefers to occupy a nickel site over an aluminum site with a site
selection energy of 138 mRy (21,370 K). An oxygen atom placed at an aluminum
site is found to cause a substantial relaxation of its nickel neighbors away
from it. In contrast, this steric repulsion is hardly present when the oxygen
atom occupies the nickel site and is surrounded by aluminum neighbors. We
comment on the possible relation of this effect to the pesting degradation
phenomenon (essentially spontaneous disintegration in air) in nickel
aluminides.
