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

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) 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.

SUBMITTER: Schmidt EM

PROVIDER: S-EPMC10088481 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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

Schmidt Ella Mara EM Neder Reinhard B RB Martin James D JD Minelli Arianna A Lemée Marie Hélène MH Goodwin Andrew L AL

Acta crystallographica Section B, Structural science, crystal engineering and materials 20230224 Pt 2

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 alo ...[more]

PMID: 36920878

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