Dresden 2017 – scientific programme

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TUT: Tutorien

TUT 4: Tutorial: All-Solid State Batteries (HL/O)

TUT 4.2: Tutorial

Sunday, March 19, 2017, 16:40–17:20, HSZ 403

Theory and Simulations for All-Solid State Batteries — •Christoph Scheurer — Theoretische Chemie, TU München, Lichtenbergstr. 4, 85748 Garching, Germany

The concept of an All-Solid State Battery (SSB) has recently attracted substantial interest for its potential advantages over conventional liquid electrolyte-based batteries, which are slowly approaching their fundamental limitations. The SSB is often considered inherently safe due to the intrinsic separator function of solid electrolytes, as well as longterm stable, being based exclusively on solid inorganic or polymer electrolytes and electrodes and thus avoiding the use of potentially volatile and flammable organic solvents. The lack of a liquid electrolyte, on the other hand, also poses several challenges like e.g. interfacial resistances or mechanical stress and contact loss at solid-solid interfaces, which need to be fully understood and overcome for a functional, competitive SSB.

In this tutorial we will discuss key topics within the theory of superionic and mixed ionic-electronic conductors to understand the requirements for solid state electrolytes, electrode materials and their interplay. Traditional electrochemical concepts will be connected to recent atomistic simulations employing density functional theory (DFT) electronic structure, force-field based molecular dynamics (MD) and Monte-Carlo (MC), as well as coarse-grained kinetic Monte-Carlo (kMC) computations.