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First-principles calculations of the effect of Pt on NiAl surface energy and the site preference of Pt
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10.1063/1.2754355
/content/aip/journal/apl/91/1/10.1063/1.2754355
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/1/10.1063/1.2754355
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Supercells for different amounts of Pt additions to NiAl: (a) ( Pt), (b) ( Pt), and (c) ( Pt).

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

(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.

Image of FIG. 4.
FIG. 4.

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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/content/aip/journal/apl/91/1/10.1063/1.2754355
2007-07-05
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles calculations of the effect of Pt on NiAl surface energy and the site preference of Pt
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/1/10.1063/1.2754355
10.1063/1.2754355
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