Projects per year
Abstract
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 param- eterised interatomic potential. Collective lithium transport was analysed by identifying dynamical excitations; persistent ion displacements over distances comparable to the separation between lithium sites, and string-like clusters of ions that undergo cooperative motion. We find that dynamical excitations in c-LLZO are frequent, with participating lithium numbers following an exponential distribution, mirroring the dynamics of fragile glasses. In contrast, excitations in t-LLZO 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.
Original language | English |
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Article number | 135901 |
Number of pages | 5 |
Journal | Physical Review Letters |
Volume | 116 |
Publication status | Published - 30 Mar 2016 |
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Dive into the research topics of 'Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12'. Together they form a unique fingerprint.Projects
- 1 Finished
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Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
Morgan, B. (PI)
1/10/14 → 30/09/19
Project: Research council
Profiles
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Benjamin Morgan
- Department of Chemistry - Reader/Royal Society Research Fellow
- Institute of Sustainability and Climate Change
Person: Research & Teaching, Affiliate staff
Datasets
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Supporting data for Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12
Burbano, M. (Creator), Carlier, D. (Creator), Boucher, F. (Creator), Morgan, B. (Creator) & Salanne, M. (Creator), University of Bath, 2017
DOI: 10.15125/BATH-00366
Dataset