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