Issue 1, 2024

High-throughput prediction of oxygen vacancy defect migration near misfit dislocations in SrTiO3/BaZrO3 heterostructures

Abstract

Among their numerous technological applications, semi-coherent oxide heterostructures have emerged as promising candidates for applications in intermediate temperature solid oxide fuel cell electrolytes, wherein interfaces influence ionic transport. Since misfit dislocations impact ionic transport in these materials, oxygen vacancy formation and migration at misfit dislocations in oxide heterostructures are central to their performance as an ionic conductor. Herein, we report high-throughput atomistic simulations to predict thousands of activation energy barriers for oxygen vacancy migration at misfit dislocations in SrTiO3/BaZrO3 heterostructures. Dopants display a noticeable effect as higher activation energies are uncovered in their vicinity. Interface layer chemistry has a fundamental influence on the magnitude of activation energy barriers since they are dissimilar at misfit dislocations as compared to coherent terraces. Lower activation energies are uncovered when oxygen vacancies migrate toward misfit dislocations, but higher energies when they hop away, revealing that oxygen vacancies would get trapped at misfit dislocations and impact ionic transport. The results herein offer atomic scale insights into ionic transport at misfit dislocations and fundamental factors governing the ionic conductivity of thin film oxide electrolytes.

Graphical abstract: High-throughput prediction of oxygen vacancy defect migration near misfit dislocations in SrTiO3/BaZrO3 heterostructures

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
12 Oct 2023
Accepted
22 Nov 2023
First published
23 Nov 2023
This article is Open Access
Creative Commons BY license

Mater. Adv., 2024,5, 315-328

High-throughput prediction of oxygen vacancy defect migration near misfit dislocations in SrTiO3/BaZrO3 heterostructures

W. Ebmeyer and P. P. Dholabhai, Mater. Adv., 2024, 5, 315 DOI: 10.1039/D3MA00850A

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