Högkapacitets screening som verktyg för att indentifiera och förstå fasta tillståndets jonledare

Tidsperiod: 2020-01-01 till 2023-12-31

Projektledare: Amber Mace

Finansiär: Vetenskapsrådet

Bidragstyp: Bidrag för anställning eller stipendier

Budget: 3 360 000 SEK

This proposal aims towards extending the understanding of the fundamental mechanisms driving the ionic conductivity in solid-state electrolyte (SSE) materials. The development of novel cost-efficient multiscale modelling strategies allow studies of systematical tuning of materials in a high-throughput manner in order to identify and optimize mechanisms promoting the ionic diffusion. This insight will provide the guidelines necessary to engineer materials in a true computationally driven design manner.This project will be carried out over 4 years by myself and a PhD student to be recruited within the Structural Chemistry programme at Uppsala University and in close collaboration with Ångström Advanced Battery Centre. This multiscale-modeling approach I am proposing is driven by a novel coarse-graining procedure based on a unique Transition state search algorithm. The algorithm produces a lattice model from the free-energy scalar field experienced by an ion in the material retrieved from a single-point DFT calculation through topological based analysis. Testing the limits and improving our models will be an important part of this project and experiments will be crucial for validation.From a practical point the major challenge is to develop the methodologies to sufficiently accurately predict the conductivity of material without performing costly MD simulations. From a scientific point, understanding the mechanisms driving ion conduction in SSEs will be a major breakthrough.