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Sparse cyclic excitations explain the low ionic conductivity of stoichiometric Li7La3Zr2O12

hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBURBANO, Mario
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCARLIER, Dany
hal.structure.identifierInstitut des Matériaux Jean Rouxel [IMN]
dc.contributor.authorBOUCHER, Florent
hal.structure.identifierUniversity of Bath [Bath]
dc.contributor.authorMORGAN, Benjamin J.
hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
hal.structure.identifierMaison de la Simulation [MDLS]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorSALANNE, Mathieu
dc.date.issued2016-03
dc.identifier.issn0031-9007
dc.description.abstractEnWe have performed long time scale molecular dynamics simulations of the cubic and tetragonal phases of the solid lithium-ion electrolyte Li7La3Zr2O12 (LLZO), using a first-principles parametrized interatomic potential. Collective lithium transport was analyzed by identifying dynamical excitations: persistent ion displacements over distances comparable to the separation between lithium sites, and stringlike clusters of ions that undergo cooperative motion. We find that dynamical excitations in c-LLZO (cubic) are frequent, with participating lithium numbers following an exponential distribution, mirroring the dynamics of fragile glasses. In contrast, excitations in t-LLZO (tetragonal) are both temporally and spatially sparse, consisting preferentially of highly concerted lithium motion around closed loops. This qualitative difference is explained as a consequence of lithium ordering in t-LLZO and provides a mechanistic basis for the much lower ionic conductivity of t-LLZO compared to c-LLZO.
dc.description.sponsorshipLaboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076
dc.language.isoen
dc.publisherAmerican Physical Society
dc.rights.urihttp://creativecommons.org/licenses/by/
dc.title.enSparse cyclic excitations explain the low ionic conductivity of stoichiometric Li7La3Zr2O12
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevLett.116.135901
dc.subject.halChimie/Matériaux
dc.identifier.arxiv1511.08883
dc.description.sponsorshipEuropeEnergy oriented Centre of Excellence for computer applications
bordeaux.journalPhysical Review Letters
bordeaux.page135901 (6 p.)
bordeaux.volume116
bordeaux.issue13
bordeaux.peerReviewedoui
hal.identifierhal-01300141
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01300141v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20Letters&rft.date=2016-03&rft.volume=116&rft.issue=13&rft.spage=135901%20(6%20p.)&rft.epage=135901%20(6%20p.)&rft.eissn=0031-9007&rft.issn=0031-9007&rft.au=BURBANO,%20Mario&CARLIER,%20Dany&BOUCHER,%20Florent&MORGAN,%20Benjamin%20J.&SALANNE,%20Mathieu&rft.genre=article


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