Modelling and characterisation hand-in-hand
Better experimental and theoretical tools are needed for understanding the underlying processes that jeopardize lifetime and safety of battery cells (and consequently the batteries comprising these cells), and to shorten the time of discovery of new battery materials. We therefore will align with the mission innovation ideas and utilize data-driven approaches guided by our physical understanding and models to control, orchestrate and synchronise communication between all branches of the materials discovery cycle. In practise, we will develop tools capable of performing autonomous analysis and interpretation of data by bridging multi-scale computer simulations with in-line characterisation and data from the use of batteries to identify detrimental processes in batteries, but also the synthesis of materials and the manufacturing of battery cells, including more effective methods for on-line deviation/defect identification at manufacturing, thus preventing flawed cells from being incorporated in products and causing safety issues in the field.
These tools are also meant to be used for materials discovery to suggest the next generation materials and battery cell concepts. This platform will provide suggestions for the electrochemical testing of parameters for subsequent experimental studies which ultimately will lead to more granulated input into FMEA9 and better precision in the output of this engineering tool. This will necessitate the development of multiscale modelling in parallel with operando methods for XRD, ND, tomography, image analysis, photoelectron spectroscopy and soft X-ray spectroscopy – all aimed at promoting and facilitating synthesis, battery cell production, safety monitoring and the understanding of battery cell functionality in real applications. The four academic partners cover modelling from DFT, molecular dynamics, electrochemical modelling, to machine learning and artificial intelligence. The Centre is also unique in Sweden by covering a range of expertise in developing beamlines, experimental end stations and operando devices for batteries, for both synchrotron and neutron facilities. Comsol is an obvious partner, but modelling tools are used extensively at several industrial partners (e.g. ABB).