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A phase field model to guide the development and design of next generation solid-state-batteries

Safer batteries with higher energy densities

The major bottleneck towards large-scale electrical transport is the restricted energy density and safety issues of current Li-ion batteries. Solid-state-batteries are intrinsically more safe and promise higher energy densities.

However, their power densities are far below the demands. One of the key challenges is to understand this limitation, which is determined by the complex interplay of charge transport processes.

Current modelling approaches are not able to predict the properties of these next generation systems, which requires introduction of a physically realistic Gibbs Free Energy, the exact shape of which determines the locally large Li-ion concentrations and strong ion-vacancy interactions in solid-electrolytes.

The associated computational challenge is the very fine and inhomogeneous finite element grid, necessary to describe the atomic-scale processes a the interfaces in macroscopic complete batteries. Here we propose a fundamental approach by integrating detailed Free Energy functionals for the solid-electrolytes, determined by first principle methods, into current state-of-the-art Phase Field models.

The correct physical description on the atomic-scale will result in a realistic general description of the interfaces, that play a pivotal role in solid-state batteries. The proposed model will boost the understanding and guide the design of these important next generation battery systems.

Participating organisations

Delft University of Technology
Natural Sciences & Engineering
Natural Sciences & Engineering
Netherlands eScience Center

Impact

Output

Team

AV
Alexandros Vasileiadis
Co-Applicant
Delft University of Technology
Florian Huber
Florian Huber
eScience Research Engineer
Netherlands eScience Center
Laura Ootes
Laura Ootes
eScience Research Software Engineer
Netherlands eScience Center
Leon Oostrum
Leon Oostrum
eScience Research Engineer
Netherlands eScience Center
MW
Marnix Wagemaker
Principal investigator
Delft University of Technology
Nicolas Renaud
Nicolas Renaud
eScience Coordinator
Netherlands eScience Center
PO
Pierfrancesco Ombrini
PhD student
Delft University of Technology
Rena Bakhshi
Rena Bakhshi
Programme Manager
Netherlands eScience Center
TS
Tammo Schwietert
PhD student
Delft University of Technology
Victor Azizi
Victor Azizi
eScience Research Engineer
Netherlands eScience Center

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