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Visualization of the diffusion path in the fast oxide-ion conductor
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Image of FIG. 1.
FIG. 1.

(Color online) (a) Structural model and (b) the isosurface of nuclear-density distribution at for . (a) An ideal fluorite-type structure: Average distribution of four cations and six oxide ions at the and sites of , respectively. To describe the distribution around the (004) plane, only the region of is drawn in the (b).

Image of FIG. 2.
FIG. 2.

(Color online) Rietveld fitting result for neutron-diffraction data of measured at 738 °C. Red crosses ( symbols) and green line denote observed and calculated intensities, respectively. Short verticals indicate the positions of possible Bragg reflections of phase. The difference between observed and calculated profiles is plotted at the bottom of the figure.

Image of FIG. 3.
FIG. 3.

(Color online) Nuclear-density distribution on the (110) plane of measured (a) at 738 °C and (b) at 384 °C, with black contours in the range from 0.1 to ( step). The maximum densities corresponding to 100% are 37.3 and , respectively. The white arrow stands for the possible oxide-ion diffusion path along the [001] direction. The small black arrow denotes the shift of oxide-ion from the regular site (, , ) along the directions.

Image of FIG. 4.
FIG. 4.

(Color online) Equicontour surface of nuclear-density distribution at with nuclear-density distribution on the {400} planes of measured at 738 °C. Diffusion paths of oxide ions are seen along the directions on the {400} planes. The oxide ions usually exist at the red portion around the site, and migrate to the nearest-neighbor site through the diffusion pathway.


Generic image for table
Table I.

Refined crystal parameters and reliability factors in the Rietveld, MEM, and MPF analyses of the neutron-diffraction data of measured at 384 and 738 °C.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Visualization of the diffusion path in the fast oxide-ion conductor Bi1.4Yb0.6O3