Regensburg 2019 – wissenschaftliches Programm
MM 22.6: Vortrag
Mittwoch, 3. April 2019, 11:45–12:00, H43
Solid-State Li2S-P2S5 Electrolytes: A DFT based Force-Field Parameterization — •Carsten Staacke1, Simon Rittmeyer1, Hendrik Heenen1, Johannes Voss2, Christoph Scheurer1, Alan Luntz2, and Karsten Reuter1 — 1Theoretische Chemie, TU München — 2SLAC National Accelerator Laboratory, USA
All-solid-state Li-ion batteries promise gains in safety and durability by replacing the liquid by a solid-state electrolyte (SSE). In this context, the xLi2S-(100-x)P2S5 (LPS) SSE group, especially Li7P3S11, has gained much attention. While Li7P3S11 glass has a rather limited conductivity, a meta stable glass-ceramic state shows impressive conductivity . Understanding the reasons for this large change of conductivity, requires a detailed atomistic description not directly accessible from experiment. On the other hand, the material complexity and timescales involved in realistic glass-ceramic SSE simulations are beyond current predictive-quality density-functional theory (DFT) based molecular dynamics. We therefore engage in the development and first-principles validation of a polarizable force field for the LPS SSE. In particular, the Buckingham parametrization and polyanion models are discussed. We further give a perspective on how to improve our scheme by Gaussian approximation potentials (GAP).
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