Multi-scale modelling of Li Solid State Battery Materials

LISSBs are an emerging technology that uses a solid-state electrolyte (SSE) material to replace the conventional flammable liquid electrolyte. Whilst this sounds plausible, two main obstacles restrict the energy storage performance, 1) low ion diffusivity of the SSE and 2) low capacity of the electrolyte to match the electrode/electrolyte interface. Several high-capacity materials have been proposed but these undergo significant volume changes during battery charge and discharge that can fracture the entire battery.
This studentship project aims to (i) investigate fundamental structural/property mechanisms such as Li ion diffusion and defect chemistry within promising battery materials; ii) expand this knowledge to develop models of interfaces and calculating experimentally relevant properties which will be used to design strategies for improved electrochemical performance.
The methodology will use numerical quantum mechanics, molecular dynamics and extended time scale techniques. The project will utilise high performance computing (HPC) systems at Loughborough and nationally to investigate equilibrium and dynamic evolution of systems of atoms over a range of time and length scales. These techniques will allow direct comparison with experimental work being carried out with experimental collaborators in Birmingham and St. Andrews.