Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia

Ella Mara Schmidt; Reinhard B. Neder; James D. Martin; Arianna Minelli; Marie Hélène Lemée; Andrew L. Goodwin

doi:10.1107/S205252062300121X

Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia

Ella Mara Schmidt, Reinhard B. Neder, James D. Martin, Arianna Minelli, Marie Hélène Lemée, Andrew L. Goodwin

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr_0.82Y_0.18O_1.91). A quantitative analysis of the signatures in the three-dimensional difference pair distribution functions is used to establish that oxygen ions neighbouring a vacancy shift by 0.525 (5) A^◦ along h1, 0, 0i towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) A^◦ along h1, 1, 1i away from the vacancy. The neutron 3D-ΔPDF shows a tendency for vacancies to cluster along h¹₂¹₂¹₂i, which results in sixfold coordinated metal ions.

Original language	English
Pages (from-to)	138-147
Number of pages	10
Journal	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume	79
Issue number	Pt 2
DOIs	https://doi.org/10.1107/S205252062300121X
State	Published - Feb 24 2023
Externally published	Yes

Funding

We are grateful to Colin Johnston (Oxford University) for running and interpreting EDX measurements. Nebil Ayape Katcho (ILL) is thanked for the detailed help with the neutron data reconstruction. Arkadiy Simonov (ETH Zürich) is acknowledged for providing the Meerkat software. Yahua Liu, Feng Ye, Christina Hoffmann (all Oak Ridge National Laboratory) and Paul Benjamin Klar (University of Bremen) are acknowledged for fruitful discussions. Financial support for James D. Martin through the Gastprofessorenprogramm at the Friedrich-Alexander-Universität is gratefully acknowledged. Open access funding enabled and organized by Projekt DEAL. Funding for this research was provided by: H2020 European Research Council (grant No. 788144 to Andrew L Goodwin).

Funders	Funder number
H2020 European Research Council	788144

Keywords

cubic zirconia
diffuse scattering
three-dimensional difference pair distribution function (3D-ΔPDF)

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10.1107/S205252062300121X

Cite this

Schmidt, E. M., Neder, R. B., Martin, J. D., Minelli, A., Lemée, M. H., & Goodwin, A. L. (2023). Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79(Pt 2), 138-147. https://doi.org/10.1107/S205252062300121X

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abstract = "Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr0.82Y0.18O1.91). A quantitative analysis of the signatures in the three-dimensional difference pair distribution functions is used to establish that oxygen ions neighbouring a vacancy shift by 0.525 (5) A◦ along h1, 0, 0i towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) A◦ along h1, 1, 1i away from the vacancy. The neutron 3D-ΔPDF shows a tendency for vacancies to cluster along h121212i, which results in sixfold coordinated metal ions.",

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Schmidt, EM, Neder, RB, Martin, JD, Minelli, A, Lemée, MH & Goodwin, AL 2023, 'Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 79, no. Pt 2, pp. 138-147. https://doi.org/10.1107/S205252062300121X

Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia. / Schmidt, Ella Mara; Neder, Reinhard B.; Martin, James D. et al.
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 79, No. Pt 2, 24.02.2023, p. 138-147.

Research output: Contribution to journal › Article › peer-review

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AB - Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr0.82Y0.18O1.91). A quantitative analysis of the signatures in the three-dimensional difference pair distribution functions is used to establish that oxygen ions neighbouring a vacancy shift by 0.525 (5) A◦ along h1, 0, 0i towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) A◦ along h1, 1, 1i away from the vacancy. The neutron 3D-ΔPDF shows a tendency for vacancies to cluster along h121212i, which results in sixfold coordinated metal ions.

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Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia

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Keywords

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