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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title Establishing links between synthesis, defect landscape, and ion conduction in halide-type solid electrolytes
Author(s) Raphaele J. Clement
On-Site Speaker (Planned) Raphaele J. Clement
Abstract Scope Rocksalt-type halide electrolytes have spurred interest over the past few years due to their high ionic conductivities and stability against high voltage cathodes. While their conduction properties depend sensitively on synthesis conditions, these materials constitute a challenge for characterization. I will show that a combination of synchrotron XRD, NMR, and first principles and molecular dynamics simulations, allows us to determine the origin of high ion conduction, providing key design principles for this family of electrolytes. Our work has revealed that the high conductivity of ball-milled Li3YCl6 stems from the presence of stacking faults in the rocksalt-type structure.[1] Exploring Na3-xY1-xZrxCl6 compounds, we have again found that disorder facilitates ionic diffusion in mixed Y/Zr compositions[2,3], while conduction is affected by polymorphism in Na3YCl6 and Na2ZrCl6. [1] Sebti et al., J. Am. Chem. Soc., 144, 5795 (2022). [2] Wu et al., Nat. Commun., 12(1), 1256 (2021). [3] Sebti et al., in preparation.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Characterization, Energy Conversion and Storage


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