Descriptif des activités de recherche

To ensure a thorough transition to renewable energy we need mass deployment of electric vehicles and grid level storage facilities. This need places demands for safer and high- performance batteries. The PhD project aims to discover new solid electrolyte compositions to enable commercial solid-state batteries to meet the aforementioned demands.
The project combines computational and experimental approaches to search Li-P-Si-S-O material phase space for compositions with promising ionic conductivities, mechanical properties, and stability to further synthesize the ones with highest commercial potential.
The computational study includes methods such as Ab-Initio Random Structure Search (AIRSS) to find stable and metastable phases in potential energy surface of interest, as well as on-the-fly Machine Learned Force Fields (VASP) to perform long Molecular Dynamics simulations on these phases to understand Li diffusion mechanism in them as well as quantify their ionic conductivities.
We are collaborating with Scanlon group at UCL on training and use of AIRSS, while the rest of the computational work is being carried out in Bath (hosting laboratory) using supercomputing resources such as Michael and ARCHER2. The experimental work is carried out in LRCS, Amiens with primary goals being synthesis and characterization (XRD, neutron diffraction, ssNMR).

Parcours

Master on Nanoscience, Nanoengineering and Nanotechnology at KU Leuven (class of 2020)

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Compétences

Projets en cours

Study of Li-Si-P-S-O phase space and search for solid electrolytes within for energy storage applications/3 years/H2020 Horizon Marie Curie COFUND DESTINY project

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