Oxygen migration in doped BaGdInO4

Kugan Kuganathan; Konstantinos  Davazoglou; Ruslan Vovk; Alexander Chroneos

doi:10.1016/j.ssi.2021.115729

Oxygen migration in doped BaGdInO4

Kugan Kuganathan, Konstantinos Davazoglou, Ruslan Vovk, Alexander Chroneos

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Abstract

Doped-BaGdInO ₄ is a promising material for many applications including solid oxide fuel cells due to its high oxide-ion conductivity. Here we employ atomistic simulations to show that the activation energy for oxygen migration in Ca-doped BaGdInO ₄ is lower as compared to undoped BaGdInO ₄ and importantly divalent doping will form oxygen vacancies. The results are consistent with recent experimental work that determined an increase in the diffusivity of Ca-doped BaGdInO ₄ as compared to the undoped case. Additionally, the most thermodynamically feasible defect in this material is the Gd[sbnd]In anti-site. Promising isovalent dopants on the Ba, Gd and In were found to be the Sr, Al and Sc respectively. The most favourable dopant on the Gd site to produce oxygen vacancies is Ca and its solution energy is lower only by 0.02 eV than that calculated for Sr. Ba ²⁺ ion conduction in this material is slow with the migration energy barrier being higher than 2 eV.

Original language	English
Article number	115729
Number of pages	7
Journal	Solid State Ionics
Volume	369
Early online date	10 Aug 2021
DOIs	https://doi.org/10.1016/j.ssi.2021.115729
Publication status	Published - 15 Oct 2021

Bibliographical note

© 2021 Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

Keywords

BaGdInO4
Defects
Dopants
Atomistic simulation

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10.1016/j.ssi.2021.115729

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abstract = "Doped-BaGdInO 4 is a promising material for many applications including solid oxide fuel cells due to its high oxide-ion conductivity. Here we employ atomistic simulations to show that the activation energy for oxygen migration in Ca-doped BaGdInO 4 is lower as compared to undoped BaGdInO 4 and importantly divalent doping will form oxygen vacancies. The results are consistent with recent experimental work that determined an increase in the diffusivity of Ca-doped BaGdInO 4 as compared to the undoped case. Additionally, the most thermodynamically feasible defect in this material is the Gd[sbnd]In anti-site. Promising isovalent dopants on the Ba, Gd and In were found to be the Sr, Al and Sc respectively. The most favourable dopant on the Gd site to produce oxygen vacancies is Ca and its solution energy is lower only by 0.02 eV than that calculated for Sr. Ba 2+ ion conduction in this material is slow with the migration energy barrier being higher than 2 eV. ",

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N1 - © 2021 Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

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N2 - Doped-BaGdInO 4 is a promising material for many applications including solid oxide fuel cells due to its high oxide-ion conductivity. Here we employ atomistic simulations to show that the activation energy for oxygen migration in Ca-doped BaGdInO 4 is lower as compared to undoped BaGdInO 4 and importantly divalent doping will form oxygen vacancies. The results are consistent with recent experimental work that determined an increase in the diffusivity of Ca-doped BaGdInO 4 as compared to the undoped case. Additionally, the most thermodynamically feasible defect in this material is the Gd[sbnd]In anti-site. Promising isovalent dopants on the Ba, Gd and In were found to be the Sr, Al and Sc respectively. The most favourable dopant on the Gd site to produce oxygen vacancies is Ca and its solution energy is lower only by 0.02 eV than that calculated for Sr. Ba 2+ ion conduction in this material is slow with the migration energy barrier being higher than 2 eV.

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Oxygen migration in doped BaGdInO4

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