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First-Principles Modelling of All Solid-State Battery (ASSB) Materials

Dr. Bora Karasulu

All solid-state batteries (ASSBs) can potentially mitigate the safety issues known for conventional Li-ion batteries, and provide superior 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, I will discuss a high-throughput ab initio modelling approach towards the rational design of improved electrolyte-electrode interfaces in ASSBs. This approach involves the building of phase diagrams of electrolytes with a selected composition and diverse chemical formula, by combining the known phases with the new ones discovered through computational screening. Next, the thermodynamically-accessible stable and metastable phases are screened for their ionic conductivity using ab initio molecular dynamics simulations. The most promising ones are then characterised via different tools, e.g. solid-state NMR, and others, which allow us to connect the predicted materials to ones synthesised in the lab [1]. And finally, selected electrolyte materials are interfaced with other relevant materials, e.g. electrodes and coating layers, using an automated procedure (INTERFACER). The devised approach will be demonstrated in action for the thiophosphide electrolyte family [2].

[1] B. Karasulu, Steffen P. Emge, Matthias F. Groh, Clare P. Grey, Andrew J. Morris, J. Am. Chem. Soc., 2020, 142, 6, pp. 3132-3148 https://pubs.acs.org/doi/abs/10.1021/jacs.9b12685

[2] B.Karasulu and Clare Grey, et al. Nature Energy. To be Submitted.