Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Battery Materials
MM 10.2: Vortrag
Montag, 12. März 2018, 16:00–16:15, H 0106
Superionic diffusion through frustrated energy landscape — •Davide Di Stefano1, Anna Miglio1, Koen Robeyns1, Yaroslav Filinchuk1, Marine Lechartier2, Anatoliy Senyshyn3, Hiroyuki Ishida4, Stefan Spannenberger5, Denise Prutsch6, Daniel Rettenwander6, Martin Wilkening6, Bernhard Roling5, Yuki Katoh2, and Geoffroy Hautier1 — 1Université catholique de Louvain, Louvain-la-Neuve, Belgium — 2Toyota Motor Europe NV/SA, Zaventem, Belgium. — 3Technische Universität München, Garching, Germany — 4Toray Research Center, Inc., Otsu, Japan — 5ilipps-Universität Marburg, Marburg, Germany — 6Graz University of Technology, Graz, Austria
Solid-state materials with extremely high ionic diffusion are necessary to many technologies including all-solid-state Li-ion batteries. Despite the efforts made towards the identification of crystal structures leading high lithium diffusion, only a handful crystalline structure families have been reported as Li superionic conductors.
In this work, we demonstrate that LiTi2(PS4)3, or LTPS, shows exceptional Li-ion diffusion about an order of magnitude higher than current state-of-the-art superionic conductors. By means of extensive theoretical studies through ab initio molecular dynamics (backed up by several experimental characterization), we also rationalize the exceptional performances of this new superionic conductor through the concept of frustrated energy landscape.
Our work sheds light on a new family of superionic conductors and also offers a new design principle for discovering new ones.