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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Paxton, Anthony Thomas
Imperial College London
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2020Ising-like models for stacking faults in a free electron metalcitations
- 2017Theoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in ironcitations
- 2017Hydrogen embrittlement II.citations
- 2013Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding modelcitations
- 2010Microscopic origin of channeled flow in lamellar titanium aluminidecitations
- 2005Stability of Sr adatom model structures for SrTiO3(001) surface reconstructionscitations
- 2005Theory of the near K-edge structure in electron energy loss spectroscopycitations
- 2004Bismuth embrittlement of copper is an atomic size effectcitations
- 2001Material effects on stress-induced defect generation in trenched silicon-on-insulator structurescitations
- 2000Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconiacitations
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article
Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia
Abstract
The electron energy-loss near-edge structure (ELNES) at the oxygen K-edge has been investigated in a range of yttria-stabilized zirconia (YSZ) materials. The electronic structure of the three polymorphs of pure ZrO2and of the doped YSZ structure close to the 33 mol% Y2O3composition have been calculated using a full-potential linear muffin-tin orbital method (NFP-LMTO) as well as a pseudopotential based technique. Calculations of the ELNES dipole transition matrix elements in the framework of the NFP-LMTO scheme and inclusion of core hole screening within Slater's transition state theory enable the ELNES to be computed. Good agreement between the experimental and calculated ELNES is obtained for pure monoclinic ZrO2. The agreement is less good with the ideal tetragonal and cubic structures. This is because the inclusion of defects is essential in the calculation of the YSZ ELNES. If the model used contains ordered defects such as vacancies and metal Y planes, agreement between the calculated and experimental O K-edges is significantly improved. The calculations show how the five different O environments of Zr2Y2O7are connected with the features observed in the experimental spectra and demonstrate clearly the power of using ELNES to probe the stabilization mechanism in doped metal oxides.