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The effect of dopant at the Zr site on the proton conduction pathways of : An orthorhombic perovskite
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10.1063/1.3471798
/content/aip/journal/jcp/133/6/10.1063/1.3471798
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3471798

Figures

Image of FIG. 1.
FIG. 1.

(a) shows the basic cubic perovskite structure. Top oxygens are translucent with darkened perimeters to highlight their location and allow a view inside the structure. In , the packing along the OZrO body centered line leads to a larger lattice constant than packing along the SrOSr diagonal. As a result, there is extra space for oxygen motion on the face of the cube. This allows the oxygen corners to the octahedra to tilt, as shown in (b) and (c). The bow-tie structure highlighted in (c) shows how octahedral tilting brings some oxygens closer together and others further apart.

Image of FIG. 2.
FIG. 2.

Doping 12.5% of the Zr sites with leads to a squaring of the undoped layer (a), while doping with leads to slightly greater distortions (b). Oxygens in nondoped layers are shown in black. The second layer of cubes for the system is shown in (c).

Image of FIG. 3.
FIG. 3.

The proton binding sites are labeled on each binding oxygen ion of cube 1 in Fig. 2(a) to allow geometrical interpretation of Tables I and II. While the same edge oxygen ion is shown on adjacent faces, the binding site energy on this oxygen ion is different on each face since the energy is for bound protons with OH bond directed toward the center of that specific face.

Image of FIG. 4.
FIG. 4.

(a) and (b) show the most probable conduction paths for the Al- and Y-doped systems, respectively. Probable paths in the Al-doped system stay way from the dopant. In contrast, probable paths in the Y-doped system stay close to the dopant.

Tables

Generic image for table
Table I.

The forward and backward interoctahedral barriers and prefactors are given for the sites shown in Fig. 3 for Al- and Y-doped systems. Oxygen sites on octahedra with dopant are labeled with a star.

Generic image for table
Table II.

The forward and backward intraoctahedral barriers and prefactors are given for the sites shown in Fig. 3 for Al- and Y-doped systems. Oxygen sites on octahedra with dopant are labeled with a star.

Generic image for table
Table III.

The forward and backward rotational barriers and prefactors are given for the sites shown in Fig. 3 for Al- and Y-doped systems. Oxygen sites on octahedra with dopant are labeled with a star.

Generic image for table
Table IV.

The average path limiting barriers and fraction of R, T, and I limiting steps for Al- and Y-doped systems at 900 K are shown. The values at 1300 K are given in parentheses.

Generic image for table
Table V.

The average expected time including all atom and just hydrogen frequencies for step pathways in Al- and Y-doped systems is shown at 900 K. The values at 1300 K are given in parentheses.

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/content/aip/journal/jcp/133/6/10.1063/1.3471798
2010-08-09
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The effect of dopant at the Zr site on the proton conduction pathways of SrZrO3: An orthorhombic perovskite
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3471798
10.1063/1.3471798
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