First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

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dc.contributor.authorFronzi, Marco
dc.contributor.authorTateyama, Yoshitaka
dc.contributor.authorMarzari, Nicola
dc.contributor.authorNolan, Michael
dc.contributor.authorTraversa, Enrico
dc.date.accessioned2017-11-01T16:10:43Z
dc.date.available2017-11-01T16:10:43Z
dc.date.issued2016-08-29
dc.date.updated2017-11-01T16:03:44Z
dc.description.abstractFirst-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the lattice parameter, and an evident enhancement of proton diffusion under compressive conditions have been observed. The structural and electronic properties of BaZrO3 are analysed from Density Functional Theory calculations, and after an analysis of the electronic structure, we provide a possible explanation for an enhanced ionic conductivity of this bulk structure that can be caused by the formation of a preferential path for proton diffusion under compressive strain conditions. By means of Nudged Elastic Band calculations, diffusion barriers were also computed with results supporting our conclusions.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationFronzi, M., Tateyama, Y., Marzari, N., Nolan, M. and Traversa, E. (2016) 'First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions', Materials for Renewable and Sustainable Energy, 5(4), 14 (10pp). doi: 10.1007/s40243-016-0078-9en
dc.identifier.doi10.1007/s40243-016-0078-9
dc.identifier.endpage14-10en
dc.identifier.issn2194-1467
dc.identifier.issued4en
dc.identifier.journaltitleMaterials For Renewable And Sustainable Energyen
dc.identifier.startpage14-1en
dc.identifier.urihttps://hdl.handle.net/10468/4943
dc.identifier.volume5en
dc.language.isoenen
dc.publisherSpringeren
dc.rights© The Authors 2016. This article is published with open access at Springerlink.com. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectFirst principles calculationsen
dc.subjectProton conductionen
dc.subjectStrain effecten
dc.subjectFuel cellsen
dc.titleFirst-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditionsen
dc.typeArticle (peer-reviewed)en
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