This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.84.224308 in citations.
Please use the identifier: http://hdl.handle.net/2128/10876 in citations.
First-principles study and modeling of strain-dependent ionic migration in ZrO(2)
First-principles study and modeling of strain-dependent ionic migration in ZrO(2)
Electrolytes with high ionic conductivity at lower temperatures are the prerequisite for the success of Solid Oxide Fuel Cells (SOFC). One promising candidate is doped zirconia. In the past its ionic conductivity has mainly been increased by decreasing its thickness. However, the influence of the th...
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Personal Name(s): | Hirschfeld, J.A. |
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Lustfeld, H. | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical Review B Physical review / B, 84 84 (2011 2011) 22 22, S. 224308 224308 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
224308 |
DOI: |
10.1103/PhysRevB.84.224308 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
84 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/10876 in citations.
Electrolytes with high ionic conductivity at lower temperatures are the prerequisite for the success of Solid Oxide Fuel Cells (SOFC). One promising candidate is doped zirconia. In the past its ionic conductivity has mainly been increased by decreasing its thickness. However, the influence of the thickness is only linear, whereas the impact of migration barriers is exponential. Therefore understanding the oxygen transport in doped zirconia is of fundamental importance. In this work we pursue the approach of the strain dependent ionic migration in zirconia. We investigate how the migration barriers for oxygen ions respond to a change of the atomic strain. We employ the method of Density Functional Theory (DFT) calculations to relax the atomic configurations to the ground state. In connection with the Nudged Elastic Band (NEB) method we obtain the migration barrier of the oxygen ion jumps in zirconia for a given lattice constant. Similar to other publications we observe a decrease in the migration barrier for expansive strain, but in addition we also find a migration barrier decrease for high compressive strains beyond a maximal height of the migration barrier at an intermediate compressive strain. We present a simple analytic model which, by using interactions of the Lennard-Jones type, gives an explanation for this behavior. |