Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 10: Battery Materials

MM 10.5: Talk

Monday, March 12, 2018, 16:45–17:00, H 0106

Interfacial challenges in solid-state Li-ion batteries: Towards multiscale simulations of working interfaces — •Simon P. Rittmeyer¹, Josef Granwehr², Christoph Scheurer¹, and Karsten Reuter¹ — ¹Theoretische Chemie, TU München — ²IEK-9, Forschungszentrum Jülich

The concept of an all-solid-state battery promises gains in safety and durability beyond the current generation of Li-ion batteries. While solid-state electrolytes with sufficient ion conductivity measured under idealized conditions have recently been introduced, a thorough microscopic understanding of the involved ion transport processes, in particular at and across the interface regions associated with grain boundaries, is still lacking. In a recent electrochemical impedance spectroscopy (EIS) and microscopy (LSM, SEM, AFM) study [1], mobilities in the highly conductive LATP battery material could be correlated with bulk and interfacial structural motifs. Rational material improvement based on explicit ion dynamics simulations, however, requires detailed atomistic structures for bulk and interfaces not directly accessible from these experiments. We thus present our recent combined experimental and theoretical efforts based on a newly parametrized polarizable force field for LATP. Following the spirit of ab initio structure prediction, this allows us to develop an atomistic structural model of the corresponding interface regions. We further give a perspective on how to improve our sampling scheme by introducing high-resolution TEM images into an experiment-assisted score function.
A. Mertens et al., Solid State Ionics 309, 180 (2017).