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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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
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author Schmidt, Ella Mara
Neder, Reinhard B.
Martin, James D.
Minelli, Arianna
Lemée, Marie-Hélène
Goodwin, Andrew L.
author_facet Schmidt, Ella Mara
Neder, Reinhard B.
Martin, James D.
Minelli, Arianna
Lemée, Marie-Hélène
Goodwin, Andrew L.
author_sort Schmidt, Ella Mara
collection PubMed
description 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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spelling pubmed-100884812023-04-12 Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia Schmidt, Ella Mara Neder, Reinhard B. Martin, James D. Minelli, Arianna Lemée, Marie-Hélène Goodwin, Andrew L. Acta Crystallogr B Struct Sci Cryst Eng Mater Research Papers 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. International Union of Crystallography 2023-02-24 /pmc/articles/PMC10088481/ /pubmed/36920878 http://dx.doi.org/10.1107/S205252062300121X Text en © Ella Mara Schmidt et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Schmidt, Ella Mara
Neder, Reinhard B.
Martin, James D.
Minelli, Arianna
Lemée, Marie-Hélène
Goodwin, Andrew L.
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title_full Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title_fullStr Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title_full_unstemmed Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title_short Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia
title_sort direct interpretation of the x-ray and neutron three-dimensional difference pair distribution functions (3d-δpdfs) of yttria-stabilized zirconia
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088481/
https://www.ncbi.nlm.nih.gov/pubmed/36920878
http://dx.doi.org/10.1107/S205252062300121X
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