About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Advances in Powder and Ceramic Materials Science
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Presentation Title |
Lithium vs. Sodium Solid State Batteries: Multiscale Modelling Methodology for Diffusion and NMR Properties in Li and Na Ceramics Solid Electrolytes |
Author(s) |
Mahmoud Mostafa Elsayed Attia, Said Yagoubi, Jean Paul Crocombette, Thibault Charpentier |
On-Site Speaker (Planned) |
Mahmoud Mostafa Elsayed Attia |
Abstract Scope |
Designing solid-state batteries requires efficient solid-state electrolytes that exhibit high ionic conduction. Herein, we aim to model Lithium diffusion, NMR and EIS (Electrochemical Impedance Spectroscopy) spectroscopic properties in doped-Li7La3Zr2O12 (Lithium Lanthanum Zirconium Oxide “LLZO”) ceramics-based garnets through multiscale simulations methods to harness short and long time and length scales from DFT, AIMD (ab-initio Molecular Dynamics) and KMC (Kinetic Monte Carlo) to define a methodology for understanding the impact of dopings have on Li+1 mobility in LLZO and to link the simulations to the spectroscopic measurements. We aim to develop KMC model, parameterized with inputs from MD, capable of predicting 7Li, 23Na and 27Al NMR properties. In-house code for Jump and density-based clustering analysis is employed to fully analyze Lithium trajectories. Standard DFT-GIPAW calculations are performed for predictions of MAS-NMR (Magic-Angle Spinning). Additionally, by adapting the methodology, sodium diffusion in NASICON (Na Super Ionic CONductors) and Scandium-doped NASICON is being investigated. Acknowledgements: Attia, M. is supported by the CEA NUMERICS program, which has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 800945. |
Proceedings Inclusion? |
Planned: |
Keywords |
Other, |