Direct interpretation of the X‐ray and neutron three‐dimensional difference pair distribution functions (3D‐ΔPDFs) of yttria‐stabilized zirconia. Issue 2 (1st March 2023)

• Record Type: Journal Article
• Authors: Schmidt, Ella Mara; Neder, Reinhard B.; Martin, James D.; Minelli, Arianna; Lemée, Marie-Hélène; Goodwin, Andrew L.
• Is Part Of: Acta crystallographica. Volume 79:Issue 2(2023)
• Page Start: 138
• Page End: 147
• Publication Date: 2023-03-01
• Subjects: diffuse scattering -- cubic zirconia -- three‐dimensional difference pair distribution function (3D‐ΔPDF)
• DOI: 10.1107/S205252062300121X
• Languages: English
• ISSNs: 2052-5206

Abstract

Abstract : Three‐dimensional difference pair distribution functions (3D‐ΔPDFs) from X‐ray and neutron diffraction experiments are used to identify local stabilization mechanisms in yttria‐stabilized cubic zirconia. Abstract : Three‐dimensional difference pair distribution functions (3D‐ΔPDFs) from X‐ray and neutron diffraction experiments are reported for yttria‐stabilized zirconia (Zr0.82 Y0.18 O1.91 ). 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.