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dc.contributor.authorBonilla, M.R.
dc.contributor.authorLozano, A.
dc.contributor.authorEscribano, B.
dc.contributor.authorCarrasco, J.
dc.contributor.authorAkhmatskaya, E. 
dc.date.accessioned2018-04-17T07:47:42Z
dc.date.available2018-04-17T07:47:42Z
dc.date.issued2018-04-02
dc.identifier.urihttp://hdl.handle.net/20.500.11824/779
dc.description.abstractOlivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion in NaxFePO4 (0 < x < 1). Here we use an advanced simulation technique, Randomized Shell Mass Generalized Shadow Hybrid Monte Carlo Method (RSM-GSHMC) in combination with a specifically developed force field for describing NaxFePO4 over the whole range of sodium compositions, to thoroughly examine Na+ diffusion in this material. We reveal a novel mechanism through which Na+/Fe2+ antisite defect formation halts transport of Na+ in the main diffusion direction [010], while simultaneously activating diffusion in the [001] channels. A similar mechanism was reported for Li+ in LiFePO4, suggesting that a transition from one- to two-dimensional diffusion prompted by antisite defect formation is common to olivine structures, in general.en_US
dc.description.sponsorshipMTM2013-46553-C3-1-P ENE2016-81020-R SGI/IZO-SGIker UPV/EHU i2BASQUE academic network Barcelona Supercomputer Centeren_US
dc.formatapplication/pdfen_US
dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.subjectNaFePO4en_US
dc.subjectenergy storageen_US
dc.subjectmolecular simulationen_US
dc.subjectdiffusionen_US
dc.subjectsamplingen_US
dc.subjectforce field developmenten_US
dc.subjectdensity functional theoryen_US
dc.titleRevealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Fielden_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1021/acs.jpcc.8b00230
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jpcc.8b00230en_US
dc.relation.projectIDES/1PE/SEV-2013-0323en_US
dc.relation.projectIDES/1PE/MTM2016-76329-Ren_US
dc.relation.projectIDEUS/BERC/BERC.2014-2017en_US
dc.relation.projectIDEUS/ELKARTEKen_US
dc.rights.accessRightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen_US
dc.journal.titleJournal of Physical Chemistry Cen_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España