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

Schmidt, E.M.; Neder, R.B.; Martin, J.D.; Minelli, A.; Lemée, M.-H.; Goodwin, A.L.

doi:10.1107/S205252062300121X

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 8
3D-ΔPDFs obtained from our simple atomistic model (M) from neutron (left) and X-ray (right) diffuse scattering calculations compared to the experimentally obtained 3D-ΔPDFs (E). (a) Two-dimensional section around $[\left({{1} \over {2}},0,0\right)]$ in the ab0 layer. Model top, experiment bottom. (b) Two-dimensional section around $[\left({{1} \over {4}},{{1} \over {4}},{{1} \over {4}}\right)]$ in the ab0.25 layer. Model top left, experiment bottom right. (c) Two-dimensional section around $[\left({{1} \over {2}},{{1} \over {2}},0\right)]$ in the ab0 layer. Model top left, experiment bottom right. (d) Two-dimensional section around $[\left({{1} \over {2}},{{1} \over {2}},{{1} \over {2}}\right)]$ in the ab0.5 layer. Model top left, experiment bottom right.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 79| Part 2| April 2023| Pages 138-147

https://doi.org/10.1107/S205252062300121X

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