Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 9: Poster

MM 9.22: Poster

Montag, 17. März 2025, 18:30–20:30, P1

Navigating the Latent Space of Chemical Solid State Reactions in Hybrid Battery Interfaces — •Sina Ziegler, Christoph Scheurer, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin

We explore the potential of rare earth lithium halides as a material-efficient, nanometer-thick cathode coating in contact with thiophosphate electrolytes. Traditional theoretical approaches, such as molecular dynamics (MD) and Monte Carlo (MC) simulations, are computationally intensive for larger systems, posing a challenge in simulating battery interfaces. To identify a suitable halide/thiophosphate combination, it is essential to determine an energetically feasible solid-state reaction pathway within the multidimensional phase diagram of these materials. We employ ab initio thermodynamics to assess the thermodynamic stabilities of the resulting solid-state electrolyte (SSE) and halide interfaces by screening the reaction-free enthalpies of potential interface reactions. An end-member analysis is then performed to evaluate possible compositions of interface products and secondary phases, using techniques such as Principal Component Analysis (PCA), t-distributed Stochastic Neighbor Embedding (t-SNE), and autoencoders to identify linked reactions within the chemical latent space.

Keywords: solid-solid interface; all-solid-state lithium batteries; latent space; lithium thiophosphate electrolytes; autoencoders