First-principles calculations on the main surfaces of yttria-stabilized cubic zirconia of composition (Y2O3)(0.14)(ZrO2)(0.86) are presented. While the geometry and surface energy of the neutral (111) and (110) surfaces are comparable with previous results obtained from constrained minimization of the surfaces of pure c-ZrO2, we have found that on the (100) face the presence of yttrium is crucial to reconcile ab initio results with medium-energy ion scattering data. In fact, our simulations suggest that the (1x1) reconstruction of the (100) surface inferred experimentally is stable only in the presence of yttrium segregation at the surface.

Ballabio, G., Bernasconi, M., Pietrucci, F., Serra, S. (2004). Ab initio study of yttria-stabilized cubic zirconia surfaces. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(7) [10.1103/PhysRevB.70.075417].

Ab initio study of yttria-stabilized cubic zirconia surfaces

BERNASCONI, MARCO;
2004

Abstract

First-principles calculations on the main surfaces of yttria-stabilized cubic zirconia of composition (Y2O3)(0.14)(ZrO2)(0.86) are presented. While the geometry and surface energy of the neutral (111) and (110) surfaces are comparable with previous results obtained from constrained minimization of the surfaces of pure c-ZrO2, we have found that on the (100) face the presence of yttrium is crucial to reconcile ab initio results with medium-energy ion scattering data. In fact, our simulations suggest that the (1x1) reconstruction of the (100) surface inferred experimentally is stable only in the presence of yttrium segregation at the surface.
Articolo in rivista - Articolo scientifico
Simulazioni ab-initio, superfici cristalline
English
ago-2004
70
7
075417
none
Ballabio, G., Bernasconi, M., Pietrucci, F., Serra, S. (2004). Ab initio study of yttria-stabilized cubic zirconia surfaces. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(7) [10.1103/PhysRevB.70.075417].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/6154
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