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MM: Fachverband Metall- und Materialphysik

MM 56: Materials for Storage and Conversion of Energy VI (joint session MM/KFM)

MM 56.2: Talk

Thursday, March 21, 2024, 12:00–12:15, C 264

Exploration of Cathode-Stable Layered Solid-State Electrolytes — •Sina Ziegler, Karsten Reuter, and Christoph Scheurer — Fritz-Haber-Institut der MPG, Berlin

Promising higher safety and capacity, all-solid-state lithium batteries are envisioned to replace standard lithium-ion batteries in the near future. Lithium thiophosphates achieve the highest lithium-ion conductivities of all solid-state electrolytes (SSE) known to date, but their instability towards high-performance electrodes remains a critical challenge. To address this issue, we investigate the concept of rare-earth lithium halides as a material-efficient, nanometer thick cathode coating in contact with thiophosphate electrolytes. Halides provide wide electrochemical stability windows as well as good chemical and thermodynamic stability.

To determine a suitable halide/thiophosphate combination, we aim to identify an energetically feasible reaction pathway in the multidimensional phase diagram between the two materials. The corresponding stabilities of the emerging SSE/halide interfaces are examined by ab initio thermodynamics to screen reaction free enthalpies of possible interface reactions. Next, an end member analysis is performed to analyze possible compositions of interface products and possible secondary phases. Machine-learning interatomic potentials are trained on promising material combinations to validate the approach.

Keywords: Solid-solid interface; All-solid-state lithium batteries; MLIPs; Lithium thiophosphate electrolytes