Abstract
Pt-modified NiAl is widely used as a coating material in industry. In this study, the surface energies of NiAl with and without Pt are investigated using first-principles calculations. The presence of Pt in NiAl takes the surface electronic states to higher energies, resulting in an increased surface energy, which explains some of the beneficial effects of Pt on the oxidation resistance of NiAl. The electronic structure of NiAl–Pt alloys is also analyzed in terms of the site preference of Pt in NiAl. Results show that Pt bonds strongly to Al, giving its site preference on the Ni site.
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