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Dynamical Insights into Oxygen Diffusion in BaTiO3 and SrTiO3

Lookup NU author(s): Dr James DawsonORCiD


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© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Oxygen diffusion is a key process in BaTiO3 and SrTiO3 that determines many of their important electronic properties. Despite the importance of oxygen diffusion in these systems, there is still currently significant variation in the oxygen diffusion coefficients for BaTiO3 and SrTiO3 reported in the literature from both experimental and computational methods. Using molecular dynamics simulations, the effect of oxygen vacancy concentration on the oxygen diffusion properties is investigated for these perovskite materials. Oxygen diffusion coefficients and activation energies for both materials are calculated over a temperature range of 900–1500 K. Oxygen vacancy charge compensation is achieved by the reduction of Ti4+ to Ti3+ ions, in agreement with experimental results for undoped BaTiO3 and SrTiO3. The findings from this study yield an accurate reference point for the calculation of oxygen diffusion in these materials and also the application of molecular dynamics in studying such phenomena.

Publication metadata

Author(s): Dawson JA

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi B: Basic Research

Year: 2020

Volume: 257

Issue: 1

Print publication date: 01/01/2020

Online publication date: 09/10/2019

Acceptance date: 07/10/2019

ISSN (print): 0370-1972

ISSN (electronic): 1521-3951

Publisher: Wiley-VCH Verlag GmbH & Co. KGaA


DOI: 10.1002/pssb.201900422


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