Data-integrated scale bridging for all-solid state batteries: From electrons to atoms

PN 3-10 (II) provides an important contribution toward a holistic data-integrated scale-bridging modelling of all-solid-state lithium ion batteries. The aim is to compute Li+ diffusion coefficients for complex atomistic geometries using ab initio simulations and a surrogate machine learning model. The diffusion coefficients are supplied to project PN 3-1, in which they are used for data-integrated modeling on the micro- and mesoscale. From PN 3-1, in turn, we obtain information on the relevant atomistic geometries, thus establishing a close collaborative loop between both projects.