Dresden 2017 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 19: SYLI: Symposium Interfacial Challenges in Solid-State Li Ion Batteries - sulphate- and phosphate-based electrolytes
MM 19.3: Talk
Monday, March 20, 2017, 17:45–18:00, IFW A
Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation — •Daniel Mutter1,2, Daniel Urban2, and Christian Elsässer1,2 — 1Freiburger Materialforschungszentrum (FMF), Albert-Ludwigs-Universität Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg — 2Fraunhofer Institut für Werkstoffmechanik (IWM), Wöhlerstraße 11, 79108 Freiburg
Solid state electrolytes (SSEs) with high Li conductivity can significantly improve Li ion accumulators in terms of electrochemical efficiency, thermal and mechanical stability, and environmental compatibility, leading to an enhanced range of applications for these high energy density batteries. Compounds crystallizing in the structure of NaZr2(PO4)3 (NZP) are regarded as promising SSEs, mainly because of their three-dimensional diffusion network enabling fast transport of Li ions through well defined channels. Starting from LiTi2(PO4)3, we analyzed a large variety of NZP compounds by systematically screening the relevant parts of the periodic table, replacing atoms on the Ti and P sublattices by isovalent elements. The influence of these elemental substitutions on structural stability, preferred Li sites, ionic mobility, migration paths and diffusion mechanisms were analyzed by means of a combined approach of multiple computational methods with different levels of accuracy, ranging from static energy landscape and molecular dynamics simulations with ionic bond valence potentials to density functional theory calculations combined with the nudged elastic band method.