Abstract
The effect of dislocations on the chemical, electrical and transport properties in oxide materials is important for electrochemical devices, such as fuel cells and resistive switches, but these effects have remained largely unexplored at the atomic level. In this work, by using large-scale atomistic simulations, we uncover how a ⟨100⟩{011} edge dislocation in SrTiO3, a prototypical perovskite oxide, impacts the local defect chemistry and oxide ion transport. We find that, in the dilute limit, oxygen vacancy formation energy in SrTiO3 is lower at sites close to the dislocation core, by as much as 2 eV compared to that in the bulk. We show that the formation of a space-charge zone based on the redistribution of charged oxygen vacancies can be captured quantitatively at atomistic level by mapping the vacancy formation energies around the dislocation. Oxide-ion diffusion was studied for a low vacancy concentration regime (ppm level) and a high vacancy concentration regime (up to 2.5%). In both cases, no evidence of pipe-diffusion, i.e., significantly enhanced mobility of oxide ions, was found as determined from the calculated migration barriers, contrary to the case in metals. However, in the low vacancy concentration regime, the v...Continue Reading
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