Project Description
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.
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, doctoral researcher |
Project Partners | Felix Fritzen, Project PN 3-1 (II) Dr. Yuji Ikeda |
- Preceding Project 3-10
Simulations of hydrogen embrittlement in Nibased super alloys