Structure-conductivity relation in oxygen ion conductors: Doped ceria and La-melilites

Conference Dates

March 10-14, 2019


Oxygen ion conductors are fundamental materials for various electrochemical applications such as solid oxide fuel cells. On the microscopic level, the transport of individual ions is determined by the migration barriers and the interactions between defects, which depend on the structure of the material and the response to local disorder. Density functional theory (DFT) calculations allow the study of both structures and defect energies.

In this paper, the relation between structural details and defect energies is investigated on the basis of two examples: The effect of strain on vacancy migration and interaction in biaxially strained, doped ceria and the structural distortions during interstitialcy migration in melilite structured La1+xSr1-xGa3O7+x/2.

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