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Supercells for different amounts of Pt additions to NiAl: (a) ( Pt), (b) ( Pt), and (c) ( Pt).
Heats of formation for NiAl, Ni(Al, Pt), and (Ni, Pt)Al alloys. The heats of formation of (Ni, Pt)Al decrease with increasing Pt, indicating that Pt tends to occupy the Ni site.
(Color online) Densities of states (DOS’s) and the different charge densities of NiAl containing Pt. When occupying the Ni sites, Pt has a strong bonding interaction with the Al neighbors, as indicated by the large overlap between their partial DOS and the charge accumulation to the areas between Pt and Al. In contrast, the bonding interaction between Pt and Ni is much weaker when Pt occupies the Al sites. The Fermi level lies at 0.
Surface-projected densities of states of NiAl and (Ni, Pt)Al. The Pt atoms reside inside the bulk. The Fermi level lies at 0.
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