Formation energies per surface Pd atom (E f /N Pd ) of the model surfaces in each training set, where E f = E AuPd − (E Au + N Pd · ΔE Pd − Au ). In this expression, E AuPd and E Au are, respectively, the total energies of the model surface in question and a model surface with a pure Au surface layer, ΔE Pd − Au is the difference in the cohesive energies of bulk Pd and Au, and N Pd is the number of surface Pd atoms.
Snapshots from MC simulations of AuPd/Pd(100) under different strain conditions and with different Pd surface fraction, xPd.
Number of Pd monomers per surface Pd atom at T = 300 K, obtained from MC simulation, under compressive (−2%), strain-free (0%), and tensile (+4%) conditions.
Number of 2NN pairs of Pd monomers per surface Pd atom at T = 300 K, obtained from MC simulation, under compressive (−2%), strain-free (0%), and tensile (+4%) conditions.
Short-range order as a function of temperature and strain (−2%, 0%, and 4%) when xPd = 0.5.
Surface Pd d DOS (red line, upper panels) and Au d DOS (red line, lower panels) for the strain-free c(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).
Strain-dependent differences in the DFT-calculated total energies of the p(4 × 2) and c(2 × 2) surfaces that we examined.
Surface Pdd DOS for the c(2 × 2) (red, solid line) and p(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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