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Burbano, M., Carlier, D., Boucher, F., Morgan, B. J. & Salanne, M. (2016) Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12. Phys. Rev. Lett. 116 135901. 
Added by: Richard Baschera (2016-04-26 07:37:34)
Type de référence: Article
DOI: 10.1103/PhysRevLett.116.135901
Numéro d'identification (ISBN etc.): 0031-9007
Clé BibTeX: Burbano2016
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Mots-clés: 1st-principles, conductors, dynamics, garnet-type li7la3zr2o12, liquid, phase-transition, polarization, simulation, systems, transport
Créateurs: Boucher, Burbano, Carlier, Morgan, Salanne
Collection: Phys. Rev. Lett.
Consultations : 1/573
Indice de consultation : 4%
Indice de popularité : 1%
We 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.
Added by: Richard Baschera  
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