Designing advanced battery materials for electrification

Three new group leaders at MPIE address battery challenges through experimental and theoretical approaches

The use of batteries in numerous applications, such as computers, smartphones, and electric vehicles, has become instrumental in the process of electrifying our infrastructures and reducing greenhouse emissions. Enhancing the durability, energy storage capacity, and sustainability of batteries now constitutes the primary focus for Dr. Yang Bai, Dr. Chuanlai Liu, and Dr. Yug Joshi, all of whom are new research group leaders at the Max-Planck-Institut für Eisenforschung (MPIE). Bai and Liu lead the research group “Computational Energy Storage Materials”, which relies on physical simulations and artificial intelligence, whereas Joshi heads the group “Microstructure and Interfaces of Battery Materials” addressing challenges from an experimental perspective.

“Lithium ion batteries are complex dynamic systems where aspects of electrochemistry, materials science, mechanics and mathematics have to be considered. Moreover, it is critical to study those systems during operation to explore their degradation mechanisms. Thus, we utilize our in-house modelling framework DAMASK along with other materials modelling packages that facilitate accurate simulation of multiphysics to gain insights into the electro-chemo-mechanical properties”, explains Liu. Bai adds, “There has always been a trade-off between the speed of charging a battery and its lifetime. The faster the charging, the shorter the life time. We can measure this degradation experimentally and are now aiming to simulate the process to understand why, when and how this happens”, says Bai. “While my colleagues engage in simulation work, I am using optical and electron microscopy, quartz crystal microgravimetry and atom probe tomography to elucidate diffusion mechanisms with a focus on probing the microstructural and interfacial character of electrodes and electrolytes that control ionic transport and insertion into the electrode”, states Joshi. Both research groups are also aiming to eliminate rare-earth and other critical elements, such as cobalt, from battery materials to enhance their sustainability.  

Given the heavy reliance of modern society and technology on advanced materials, the crucial task of designing materials that align with the principles of a sustainable and circular economy remains paramount. The MPIE team is thus dedicated to addressing all facets of material sustainability, from the development of rare-earth-free materials to their production using green energy sources and carbon-free methods, to ensuring their extended lifespan and complete recycling.


Selected publications on battery materials:

K. Wang, Y. Joshi, H. Cheng, G. Schmitz
Quantitative investigation of the cycling behaviour and SEI formation of tin through time-resolved microgravimetry
J. Power Sources 569 (2023) 232919
Y. Joshi, R. Lawitzki, G. Schmitz
Slow-moving phase boundary in Li4/3+xTi5/3O4
Small Methods (2021) 2100532
T. Kohler, E. Hadjixenophontos, Y. Joshi, K. Wang, G. Schmitz
Reversible oxide formation during cycling of Si anodes
Nano Energy 84 (2021) 105886
P. Shanthraj, C. Liu, A. Akbarian, B. Svendsen, D. Raabe
Multi-component chemo-mechanics based on transport relations for the chemical potential
Computer Methods in Applied Mechanics and Engineering 365 (2020): 113029.
Z. Gao, Y.Bai
Interphase Formed at Li6.4La3Zr1.4Ta0.6O12/Li Interface Enables Cycle Stability for Solid‐State Batteries
Advanced functional materials 32 (20), 2112113, 2022.
Y. Luo, Y. Bai
Effect of crystallite geometries on electrochemical performance of porous intercalation electrodes by multiscale operando investigation
Nature materials 21 (2), 217-227, 2022.

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