Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia

S. Ostanin, A.J. Craven, D.W. McComb, D. Vlachos, A. Alavi, M.W. Finnis, Anthony Paxton

Research output: Contribution to journalArticle

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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 ZrO2 and of the doped YSZ structure close to the 33 mol %Y2O3 composition 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 Zr,Y,O, are 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.
Original languageEnglish
Pages (from-to)14728-14735
Number of pages8
JournalPhysical Review B (Condensed Matter)
Volume62
Issue number22
DOIs
Publication statusPublished - 01 Dec 2000

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Yttria stabilized zirconia
yttria-stabilized zirconia
Energy dissipation
energy dissipation
electron energy
Oxygen
Electrons
oxygen
Metals
Defects
Tin
inclusions
Polymorphism
Oxides
Vacancies
Electronic structure
defects
Screening
Stabilization
pseudopotentials

Cite this

Ostanin, S., Craven, A. J., McComb, D. W., Vlachos, D., Alavi, A., Finnis, M. W., & Paxton, A. (2000). Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia. Physical Review B (Condensed Matter), 62(22), 14728-14735. https://doi.org/10.1103/PhysRevB.62.14728
Ostanin, S. ; Craven, A.J. ; McComb, D.W. ; Vlachos, D. ; Alavi, A. ; Finnis, M.W. ; Paxton, Anthony. / Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia. In: Physical Review B (Condensed Matter). 2000 ; Vol. 62, No. 22. pp. 14728-14735.
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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 ZrO2 and of the doped YSZ structure close to the 33 mol {\%}Y2O3 composition 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 Zr,Y,O, are 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.",
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Ostanin, S, Craven, AJ, McComb, DW, Vlachos, D, Alavi, A, Finnis, MW & Paxton, A 2000, 'Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia', Physical Review B (Condensed Matter), vol. 62, no. 22, pp. 14728-14735. https://doi.org/10.1103/PhysRevB.62.14728

Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia. / Ostanin, S.; Craven, A.J.; McComb, D.W.; Vlachos, D.; Alavi, A.; Finnis, M.W.; Paxton, Anthony.

In: Physical Review B (Condensed Matter), Vol. 62, No. 22, 01.12.2000, p. 14728-14735.

Research output: Contribution to journalArticle

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T1 - Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconia

AU - Ostanin, S.

AU - Craven, A.J.

AU - McComb, D.W.

AU - Vlachos, D.

AU - Alavi, A.

AU - Finnis, M.W.

AU - Paxton, Anthony

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N2 - 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 ZrO2 and of the doped YSZ structure close to the 33 mol %Y2O3 composition 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 Zr,Y,O, are 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.

AB - 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 ZrO2 and of the doped YSZ structure close to the 33 mol %Y2O3 composition 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 Zr,Y,O, are 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.

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