直接解析氧化钇稳定氧化锆的 X 射线和中子三维差分 pair 分布函数（3D-ΔPDFs）。
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia.
机构信息
Faculty of Geosciences, MARUM and MAPEX, University of Bremen, Bremen, Germany.
Institute of Condensed Matter Physics, Friedrich-Alexander University, Erlangen, Germany.
出版信息
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2023 Apr 1;79(Pt 2):138-147. doi: 10.1107/S205252062300121X. Epub 2023 Feb 24.
Three-dimensional difference pair distribution functions (3D-ΔPDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (ZrYO). 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.
本文报道了氧化钇稳定氧化锆（YSZ）的 X 射线和中子衍射实验的三维差分配对分布函数（3D-ΔPDFs）。通过对三维差分配对分布函数特征的定量分析，确定了空位相邻的氧离子沿 ⟨1,0,0⟩方向向空位移动 0.525(5)Å，而空位相邻的金属离子沿 ⟨1,1,1⟩方向远离空位移动 0.465(2)Å。中子 3D-ΔPDF 显示出空位沿 ⟨½,½,½⟩聚集的趋势，这导致了六配位的金属离子。
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