TY - JOUR
T1 - First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces
AU - Chen, Wei
AU - Schmidt, David
AU - Schneider, William F.
AU - Wolverton, C.
PY - 2011/2/15
Y1 - 2011/2/15
N2 - Theoretical prediction of surface reconstructions is difficult and rare owing to the extremely large phase space of possible two-dimensional atomic surface configurations. Here, we demonstrate how a first-principles cluster expansion (CE) method can be used to identify a particular class of stable surface reconstructions involving the surface ordering of atoms and vacancies without any empirical input. We apply the method to late transition-metal (110) surfaces and correctly demonstrate the reconstruction tendency for 5d metals to reconstruct in the "missing row" (1×2) structure, but not 3d or 4d metals. In addition to providing physical insight into the origin of the reconstruction tendency, the CE also allows us to predict the finite-temperature stability of the reconstruction, the order-disorder (1×2) →(1×1) transition temperature, and the equilibrium shape of the surface islands.
AB - Theoretical prediction of surface reconstructions is difficult and rare owing to the extremely large phase space of possible two-dimensional atomic surface configurations. Here, we demonstrate how a first-principles cluster expansion (CE) method can be used to identify a particular class of stable surface reconstructions involving the surface ordering of atoms and vacancies without any empirical input. We apply the method to late transition-metal (110) surfaces and correctly demonstrate the reconstruction tendency for 5d metals to reconstruct in the "missing row" (1×2) structure, but not 3d or 4d metals. In addition to providing physical insight into the origin of the reconstruction tendency, the CE also allows us to predict the finite-temperature stability of the reconstruction, the order-disorder (1×2) →(1×1) transition temperature, and the equilibrium shape of the surface islands.
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U2 - 10.1103/PhysRevB.83.075415
DO - 10.1103/PhysRevB.83.075415
M3 - Article
AN - SCOPUS:79958782212
SN - 1098-0121
VL - 83
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 7
M1 - 075415
ER -