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Strain effects on ensemble populations in AuPd/Pd(100) surface alloys
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10.1063/1.4825396
/content/aip/journal/jcp/139/16/10.1063/1.4825396
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/16/10.1063/1.4825396
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Formation energies per surface Pd atom ( / ) of the model surfaces in each training set, where = − ( + · Δ ). In this expression, and are, respectively, the total energies of the model surface in question and a model surface with a pure Au surface layer, Δ is the difference in the cohesive energies of bulk Pd and Au, and is the number of surface Pd atoms.

Image of FIG. 2.
FIG. 2.

Snapshots from MC simulations of AuPd/Pd(100) under different strain conditions and with different Pd surface fraction, x.

Image of FIG. 3.
FIG. 3.

Number of Pd monomers per surface Pd atom at = 300 K, obtained from MC simulation, under compressive (−2%), strain-free (0%), and tensile (+4%) conditions.

Image of FIG. 4.
FIG. 4.

Number of 2NN pairs of Pd monomers per surface Pd atom at = 300 K, obtained from MC simulation, under compressive (−2%), strain-free (0%), and tensile (+4%) conditions.

Image of FIG. 5.
FIG. 5.

Short-range order as a function of temperature and strain (−2%, 0%, and 4%) when x = 0.5.

Image of FIG. 6.
FIG. 6.

Surface Pd DOS (red line, upper panels) and Au DOS (red line, lower panels) for the strain-free (2 × 2) surface, compared to their respective pure surfaces, Pd/Pd(100) and Au/Pd(100) (gray backgrounds). All plots have been normalized independently and shifted to place the Fermi energy at 0 eV. For clarity, the scales of the graphs showing the in-plane (b) and out-of-plane (c) components have also been magnified 2 × relative to the total (a).

Image of FIG. 7.
FIG. 7.

Strain-dependent differences in the DFT-calculated total energies of the (4 × 2) and (2 × 2) surfaces that we examined.

Image of FIG. 8.
FIG. 8.

Surface Pd DOS for the (2 × 2) (red, solid line) and (4 × 2) (blue, dotted line) surfaces compared to Pd/Pd(100) (gray background) under different strain conditions. All plots have been normalized independently and shifted to place the Fermi energy at 0 eV.

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/content/aip/journal/jcp/139/16/10.1063/1.4825396
2013-10-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Strain effects on ensemble populations in AuPd/Pd(100) surface alloys
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/16/10.1063/1.4825396
10.1063/1.4825396
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