MSE Seminar: When ions meet electrons - Modeling the interfaces in Solid-State Batteries

Wednesday, September 14, 2022
3:30 p.m.
3117 Computer Science Instructional Center (CSI) Bldg # 406 and Via Zoom
Sherri Tatum
301 405 5240


With the rapid development of fast Li-ion conductors, the major bottleneck for all-solid-state Li-ion batteries lies in the high interfacial resistance and Li dendrite growth. These problems require a fundamental understanding of the interfaces, where charge transfer reactions occur and electrochemistry, physics, and solid mechanics are coupled. This talk will focus on the new mechanistic understanding obtained by the recently developed multi-scale modeling approaches.

One challenge for solid-state batteries is the high interfacial resistance, due to two main factors: physical contact and chemical effect. The chemical effect was captured by a density functional theory (DFT)-informed theoretical model, which predicts the potential map inside a solid-state battery and determines the potential drop, electrostatic dipole, and space-charge layer at the electrode/solid- electrolyte interface. This new physics insight unified the seemingly contradictory experimental observations and led to new device design rules to promote interfacial ion transport in future solid-state batteries. The physical contact was described by combining contact mechanics and the 1D Newman battery model. The model suggested how much pressure should be applied to recover the capacity drop due to contact area loss.

Another challenge for high energy density solid-state barriers using Li-metal electrodes is the soft Li dendrite growth inside the hard solid electrolytes. A DFT-informed phase-field method was developed and successfully explained the experimentally observed dendrite intergranular growth and revealed that the trapped electrons at grain boundaries and surfaces may be the main reason to reduce Li-ion and nucleate metallic Li. A new dendrite-resistant criterion is therefore proposed.

These modeling advancements will be integrated into a new framework to guide the development of all-solid-state Li-ion batteries. 


Dr. Yue Qi is the Joan Wernig Sorensen Professor of Engineering at Brown University. She received her Ph.D. degree in Materials Science with a minor in Computer Science from Caltech. She spent the next 12 years working at the General Motors R&D Center. At GM, she developed multi-scale models starting from the atomistic level to solve engineering problems related to lightweight alloys, fuel cells, and batteries. She transitioned from industry to academia in 2013 and served on the faculty in the Chemical Engineering and Materials Science Department at Michigan State University (MSU) till 2020. Professor Qi and her “Materials Simulation for Clean Energy” Lab develop multi-scale simulation methods to design materials that are critically important for an energy-efficient and sustainable future. She has received several awards for her research, including the co-recipient of the 1999 Feynman Prize in Nanotechnology for Theoretical Work for her Ph.D. work; three GM Campbell awards for fundamental research on various topics while working in GM; and the 2017 Minerals, Metals & Materials Society (TMS) Brimacombe Medalist Award for her contributions in multidisciplinary computational materials science. She is also passionate about increasing diversity in Engineering. She is the inaugural chair of the Diversity, Equity, and Inclusion Committee at Brown Engineering and served as the inaugural Associate Dean for Inclusion and Diversity at MSU

Audience: Graduate  Faculty 

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