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

Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr(0.82)Y(0.18)O(1.91)). A quantitative analysis of the signatures in the three-dimensional difference pair distribution functions is used t...

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Detalles Bibliográficos
Autores principales: Schmidt, Ella Mara, Neder, Reinhard B., Martin, James D., Minelli, Arianna, Lemée, Marie-Hélène, Goodwin, Andrew L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088481/
https://www.ncbi.nlm.nih.gov/pubmed/36920878
http://dx.doi.org/10.1107/S205252062300121X
Descripción
Sumario:Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr(0.82)Y(0.18)O(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.

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