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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title Millisecond-ion Transport in Mixed Polyanion in Energy Materials
Author(s) Zeyu Deng, Tara P. Mishra, Eunike Mahayoni, Jean-Noel Chotard, Vincent Seznec, Christian Masquelier, Gopalakrishnan Sai Gautam, Pieremanuele Canepa
On-Site Speaker (Planned) Pieremanuele Canepa
Abstract Scope Mixed polyanion solid electrolytes for solid-state batteries display impressive ionic conductivities. However, the effect of polyanion mixing on ion transport properties is still debated. We will elucidate the role of polyanion mixing on Na-transport properties in Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> (0≤x≤3) NASICON electrolytes. Although there is a large body of data on NASICON, transport properties extracted from experiments or theory vary by orders of magnitude, signifying the need to bridge the gap between different studies. More than 2,000 distinct ab initio-based kinetic Monte Carlo simulations serve to map the statistically vast NASICON composition space over an unprecedented time range and spatial resolution and across a range of temperatures. Impedance spectroscopy measurements on NASICONs reveal that the highest ionic conductivity (~ 0.165 S cm<sup>-1</sup> at 473 K) is achieved in Na<sub>3.4</sub>Zr<sub>2</sub>Si<sub>2.4</sub>P<sub>0.6</sub>O<sub>12</sub>, in line with our predictions (~ 0.170 S cm<sup>-1</sup> at 473 K). We show that Si-rich NASICON compositions can achieve high Na<sup>+</sup> mobilities.
Proceedings Inclusion? Planned:
Keywords Energy Conversion and Storage, Phase Transformations, Computational Materials Science & Engineering


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