Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge IV (joint session O/CPP/DS/TT)

CPP 28.4: Vortrag

Dienstag, 2. April 2019, 15:00–15:15, H9

First-principles Modelling of Solid-Solid Interfaces in all Solid-State Batteries — •Bora Karasulu¹, James P. Darby¹, Clare P. Grey², and Andrew J. Morris³ — ¹Dept. of Physics, Univ. of Cambridge, UK — ²Dept. of Chemistry, Univ. of Cambridge, UK — ³School of Metallurgy and Materials, Univ. of Birmingham, UK

All solid-state batteries (ASSBs) can potentially mitigate the safety issues known for conventional Li-ion batteries, and provide enhanced energy densities, by replacing the organic electrolyte solutions with solid inorganic equivalents. Mechanical and (electro)chemical incompatibilities between the ASSB solid components, however, lead to high resistances, curtailing the Li-ion transport at their interfaces. In this talk, we introduce a high-throughput ab initio modelling approach towards the rational design of electrolyte/electrode interfaces in ASSBs. First, we obtain phase diagrams of sulfide-based electrolytes with diverse compositions, phases, vacancies and doping using the Ab Initio Random Structure Searching (AIRSS) method. Next, the stable and low-lying metastable phases are screened for their ionic conductivity using ab initio molecular dynamics simulations. Finally, diverse surfaces of the selected electrolyte phases are interfaced with the surfaces of electrodes or other interfacial (e.g. solid electrolyte interphase, SEI) layers to determine the stable combinations using an automated procedure (INTERFACER). The devised approach will be demonstrated in action for a collection of interfaces, e.g. Li-P-S electrolytes with LiCo2, Li-metal electrodes and alike.