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Multiscale Modeling of Glassy Electrolytes for Solid-State Batteries

Project description

Advanced sustainable battery technology

Solid-state batteries (SSBs) are an advanced type of battery technology that uses solid electrolytes instead of the liquid or gel electrolytes found in traditional lithium-ion batteries. SSBs exhibit higher energy density, improved safety and longer lifespan, making them ideal for applications like electric vehicles and consumer electronics. However, using solid-state electrolytes with a disordered structure – so-called glassy electrolytes – in SSBs still requires some fine-tuning. Funded by the Marie Skłodowska-Curie Actions programme, the MultiBat project aims to address challenges associated with brittle fracture and scalability in production of glassy electrolytes. Researchers will employ multiscale and multiphysics modeling to understand how glassy electrolytes behave at different scales and to unveil material properties. The work is expected to enhance the safety and efficacy of SSBs.

Objective

New energy storage solutions are required for enabling a sustainable society. Solid-state batteries (SSBs) are promising candidates due to their safety and higher energy density compared to conventional batteries. Particularly, the adoption of solid-state electrolytes with a disordered structure, i.e. glassy electrolytes, has garnered attention due to their superior ionic conductivity, interfacial stability, and reduced dendrite formation compared to crystal electrolytes. However, challenges related to brittle fracture, scalable production, and multiscale modeling impede large-scale commercialization of SSBs.

This project aims to establish a multiscale, multiphysics model for glassy electrolytes in SSBs across varying length and time scales. Initially, deep learning force fields for two glassy electrolyte families, namely lithium-aluminum-titanium-phosphate and lithium thiosilicate, will be developed based on training data generated using ab initio molecular dynamics (Work Package 1). Based on this, large-scale molecular dynamics simulations will be used to clarify the lithium diffusion and fracture mechanisms within the glassy electrolytes at the atomic scale (Work Package 2). Lastly, a multiscale, multiphysics model will be constructed by integrating finite element methods with macro atomistic ab initio dynamics simulations to simultaneously account for electrochemical reactions, heat transfer, and mechanical deformation (Work Package 3).

Aalborg University's excellent research environment and the expertise of the fellow applicant (multiphysics modeling) and supervisor (molecular dynamics, glasses) will ensure the achievement of the project’s objectives and the broad dissemination of the findings. By advancing theoretical insights into the behavior of glassy electrolytes, the study will contribute to safer and more efficient batteries. The fellow applicant will also emerge from the project with new skills and the ability to lead an independent research group.

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Keywords

Programme(s)

Topic(s)

Funding Scheme

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

(opens in new window) HORIZON-MSCA-2023-PF-01

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Coordinator

AALBORG UNIVERSITET
Net EU contribution
€ 230 774,40
Address
FREDRIK BAJERS VEJ 7K
9220 Aalborg
Denmark
Region
Danmark Nordjylland Nordjylland
Activity type
Higher or Secondary Education Establishments
Links
Total cost
No data