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Ionic conductivity in Sm-doped ceria from first-principles non-equilibrium molecular dynamics
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
KTH Royal Institute Technology, Sweden; Uppsala University, Sweden.
KTH Royal Institute Technology, Sweden.
KTH Royal Institute Technology, Sweden; Uppsala University, Sweden.
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2016 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 296, p. 47-53Article in journal (Refereed) Published
Abstract [en]

Sm-doped ceria is a prospective electrolyte material for intermediate-temperature solid-oxide fuel cells (IT-SOFC). Equilibrium ab initio molecular dynamics (AIMD) studies of oxygen ion diffusion in this material are currently impractical due to the rareness of diffusive events on the accessible timescale. To overcome this issue we have performed ab initio non-equilibrium molecular dynamics calculations of Sm-doped ceria using the color diffusion algorithm. Applying an external force field we have been able to increase the frequency of diffusive events over the simulation time, while keeping the physical mechanism of diffusion intact. We have investigated the temperature dependence of the maximum strength of the applied external field that could be used while maintaining the response of the system in a linear regime. This allows one to obtain the diffusivity at zero field. The bulk ionic conductivity has been calculated and found to match the experimental data well. We have also compared the description of the diffusion process by our method to previous findings and show that the migration mechanism and site preference of oxygen vacancies with respect to the Sm dopants is well reproduced. (C) 2016 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2016. Vol. 296, p. 47-53
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-132831DOI: 10.1016/j.ssi.2016.08.011ISI: 000386743400009OAI: oai:DiVA.org:liu-132831DiVA, id: diva2:1052464
Note

Funding Agencies|Swedish Energy Agency (STEM) [35515-1]; Carl Tryggers Foundation [CTS 14:433]; Swedish Research Council (VR) [2014-5993, 2014-4750]; LiLi-NFM; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

Available from: 2016-12-06 Created: 2016-11-30 Last updated: 2017-11-29

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The full text will be freely available from 2018-09-11 15:59
Available from 2018-09-11 15:59

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