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Journal Articles

Study of annealing effect on crystal and local structures of doped zirconia using multi probe

Ito, Takanori*; Mori, Masashi*; Inukai, Manabu*; Nitani, Hiroaki*; Yamamoto, Takashi*; Miyanaga, Takashi*; Igawa, Naoki; Kitamura, Naoto*; Ishida, Naoya*; Idemoto, Yasushi*

Photon Factory News, 33(1), p.18 - 24, 2015/05

The effect of the annealing on the crystal and local structures of doped zirconia was investigated by multi-probe technique using synchrotron X-ray and neutron diffraction, and first principles calculation. It was revealed that the annealing process enhances the periodic distortion of some zirconia compounds by Rietveld/ maximum entropy methods applied to the SR-X-ray and neutron diffractions. In addition, the combined X-ray absorption spectroscopy and first-principles calculations results showed the ZrO$$_{8}$$ polyhedra in zirconia were distorted by the annealing. Those results indicate that the degradation of oxide ionic conductivity by the annealing was related to the periodic distortion in zirconia.

Journal Articles

Effect of annealing on crystal and local structures of doped zirconia using experimental and computational methods

Ito, Takanori*; Mori, Masashi*; Inukai, Manabu*; Nitani, Hiroaki*; Yamamoto, Takashi*; Miyanaga, Takashi*; Igawa, Naoki; Kitamura, Naoto*; Ishida, Naoya*; Idemoto, Yasushi*

Journal of Physical Chemistry C, 119(16), p.8447 - 8458, 2015/04

 Times Cited Count:13 Percentile:48.36(Chemistry, Physical)

The effects of the annealing process on the crystal and local structures of the doped zirconia were investigated by Rietveld refinements of synchrotron X-ray and neutron diffraction, maximum entropy method (MEM), X-ray absorption spectroscopy (XAS) and first principles calculation (FPC). This study reveals that the crystal structures of the sintered and annealed ((Zr$$_{0.85}$$Y$$_{0.15}$$)O$$_{2}$$ and (Zr$$_{0.81}$$Sc$$_{0.18}$$Ce$$_{0.01}$$)O$$_{2}$$) are cubic with the space ${it Fm}$-3${it m}$ having large atomic displacement parameters (${it U}$). For the annealed (Zr$$_{0.85}$$Y$$_{0.15}$$)O$$_{2}$$, the ${it U}$ values reduce, and the electrons around the Zr/oxide ion sites gather at the center of each site. On the other hand, the annealed (Zr$$_{0.81}$$Sc$$_{0.18}$$Ce$$_{0.01}$$)O$$_{2}$$ shows the opposite tendency to that of the annealed (Zr$$_{0.85}$$Y$$_{0.15}$$)O$$_{2}$$.

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