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MM: Fachverband Metall- und Materialphysik
MM 5: Materials for Storage and Conversion of Energy I
MM 5.3: Vortrag
Montag, 18. März 2024, 10:45–11:00, C 264
High-throughput computational screening of fast Li-ion conductors for solid-state electrolytes — •Tushar Thakur1, Loris Ercole1, and Nicola Marzari1,2 — 1École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — 2Paul Scherrer Institut, Villigen, Switzerland
We present a high-throughput computational screening to find fast lithium-ion conductors to identify promising candidate materials for application in solid-state electrolytes. Starting with ~30,000 experimental structures sourced from the COD, ICSD and MPDS repositories, we perform highly automated calculations using AiiDA at the level of density functional theory (DFT) to identify electronic insulators. On these ~1000 structures, we use molecular dynamics (MD) to estimate lithium-ion diffusivities using the pinball model [1], which describes the potential energy landscape of diffusing lithium at near DFT accuracy while being 200-500 times faster. Then, we study the 50 most promising unknown fast conductors with full first-principles MD simulations. We present this entire screening protocol, including the workflows where the accuracy of the pinball model is improved self-consistently, necessary to automatically running the required calculations and analysing their results.
[1] L. Kahle, A. Marcolongo and N. Marzari, Modeling lithium-ion solid-state electrolytes with a pinball model. Phys. Rev. Mater. 2, 65405 (2018)
Keywords: Super ionic conductors; Solid-state electorlytes; First-principles MD; Density functional theory (DFT); Li-ion batteries