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

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dc.contributor.author Fronzi, Marco
dc.contributor.author Tateyama, Yoshitaka
dc.contributor.author Marzari, Nicola
dc.contributor.author Nolan, Michael
dc.contributor.author Traversa, Enrico
dc.date.accessioned 2017-11-01T16:10:43Z
dc.date.available 2017-11-01T16:10:43Z
dc.date.issued 2016-08-29
dc.identifier.citation Fronzi, 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/s40243-016-0078-9 en
dc.identifier.volume 5 en
dc.identifier.issued 4 en
dc.identifier.startpage 14-1 en
dc.identifier.endpage 14-10 en
dc.identifier.issn 2194-1467
dc.identifier.uri http://hdl.handle.net/10468/4943
dc.identifier.doi 10.1007/s40243-016-0078-9
dc.description.abstract First-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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Springer en
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.uri http://creativecommons.org/licenses/by/4.0/ en
dc.subject First principles calculations en
dc.subject Proton conduction en
dc.subject Strain effect en
dc.subject Fuel cells en
dc.title First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-11-01T16:03:44Z
dc.description.version Published Version en
dc.internal.rssid 417140854
dc.description.status Peer reviewed en
dc.identifier.journaltitle Materials For Renewable And Sustainable Energy en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en


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© 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. Except where otherwise noted, this item's license is described as © 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.
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