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Materials Simulations Aid Design of Li-ion Batteries

Kwang Jin Kim

Kwang Jin Kim is a fifth-year doctoral student at Michigan State University studying Chemical Engineering and Material Science. Over the last four years, he has worked in the Materials Simulation lab, lead by Yue Qi, to develop multi-scale simulation methods which are used in the atom by atom of design materials that are critically important for an energy efficient and sustainable transportation industry.

More specifically, Kwang Jin works on predicting the structural evolution and chemical degradation in Silicon-based anode materials using Density Functional Theory (DFT) and Molecular Dynamics (MD). He explains that while Lithium-ion batteries, with their granite-based anodes, have revolutionized the use of electronic materials and their application to electric/hybrid vehicles, further improvement in battery performance is possible by replacing the anode (negative electrode) component with still better materials. Due to their high capacitance, silicon-based anode materials are one such promising candidate for next-generation anode materials.

The graphic on the left shows the atomic structure evolution of fully lithiated Si upon delithiation with different rates.

Kwang’s work has already resulted in a deepened understanding of the reaction of Silicon-based anode materials with Lithium (Li). His calculations and predictions of charge and discharge in Li-Si systems have been used to suggest guidelines for optimizing battery design in these systems. He hopes that his work in the Materials Simulation lab group will lead to fundamental insights into developing high capacity, long-lasting nano-structured electrodes and, more ambitiously, reduce the time and cost to develop future electronic devices and vehicles.

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