Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Battery Materials
MM 10.3: Vortrag
Montag, 12. März 2018, 16:15–16:30, H 0106
Modeling Li3OCl glass-electrolytes for all-solid-state Li ion batteries — •Hendrik H. Heenen1, Johannes Voss2, Christoph Scheurer1, Alan C. Luntz2, and Karsten Reuter1 — 1Technische Universität München, Germany — 2SLAC National Accelerator Laboratory, USA
All-solid-state Li ion batteries are facilitated by using glass superionic electrolytes that combine very high Li ion conductivity and mechanical ductility. One material that has attracted much excitement is the recently reported glass-amorphous Li3OCl. Already a superionic conductor in its crystalline form, a glass transition increases its room temperature conductivity by an order of magnitude to an outstanding 25 mS cm−1 [1]. The elevated mobility likely originates from a lowered density of the liquid-like glass structure for which the ion transport mechanism has however not yet been elucidated. Based on a classical force-field [2] we explore Li3OCl glass structures in simulation cells large enough to account adequately for long-range disorder. Via systematic melt-quench procedures qualitatively different glass ensembles are created allowing for structural heterogeneity. We use molecular dynamics simulations to analyze the ion mobility with emphasis on clarifying the influence of the structural relaxation associated with the glass transition.
[1] M.H. Braga, et al., J. Mater. Chem. A 2, 5470 (2014)
[2] R. Mouta, et al., Chem. Mater. 26, 7137 (2014)