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

Schmidt EM, Neder R, Martin JD, Minelli A, Lemée MH, Goodwin AL (2023)

Publication Type: Journal article

Publication year: 2023

Journal

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography

Book Volume: 79

Pages Range: 138-147

DOI: 10.1107/S205252062300121X

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) Å along ⟨1, 0, 0⟩ towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) Å along ⟨1, 1, 1⟩ away from the vacancy. The neutron 3D-ΔPDF shows a tendency for vacancies to cluster along ⟨½, ½, ½⟩, which results in sixfold coordinated metal ions.

Authors with CRIS profile

Reinhard Neder Professur für Allgemeine Mineralogie/Kristallographie

Involved external institutions

Universität Bremen DE Germany (DE) North Carolina State University US United States (USA) (US) University of Oxford GB United Kingdom (GB) Institute Laue-Langevin (ILL) FR France (FR)

How to cite

APA:

Schmidt, E.M., Neder, R., 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-ΔPDFs) of yttria-stabilized zirconia. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79, 138-147. https://dx.doi.org/10.1107/S205252062300121X

MLA:

Schmidt, Ella Mara, et al. "Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia." Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 79 (2023): 138-147.

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