Abstract
Recent experiments on thin films and hetero-structures of ionically conducting oxides have indicated to an enhancement of oxygen ion conduction typically ascribed to strain-related effects. We performed first-principles calculations to investigate the effects of biaxial lattice strain on the oxygen anion diffusivity in Sm2O3 doped CeO2 (SDC). The oxygen ion migration paths and barriers in SDC as functions of lattice strain were assessed computationally using density functional theory (DFT) with U correction and climbing image nudged elastic band (CI-NEB) method. Our current results indicate that both expansive and compressive strains lead to decreases in the ionic migration barriers.
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