2023 journal article
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 79, 138–147.
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.