PN3-10 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 PN3-1, in which they are used for data-integrated modeling on the micro- and mesoscale. From PN3-1, in turn, we obtain information on the relevant atomistic geometries, thus establishing a close collaborative loop between both projects.
|Project Number||PN 3-10 (II)|
|Project Name||Data-Integrated Scale Bridging for All-Solid State Batteries: From Electrons to Atoms|
|Project Duration||July 2022 - December 2025|
|Project Leader||Blazej Grabowski
|Project Members||Yongliang Ou, PhD Researcher|
|Project Partners||Felix Fritzen, Project PN 3-1 (II)|