(503h) Study of Transport Properties and Stress Analysis Using Macro and Atomistic Simulations for Lithium-Based Rechargeable Batteries

Utsav Kumar, Atanu K. Metya and Jayant K. Singh

Department of Chemical Engineering IIT Kanpur, India

The lithium ion rechargeable batteries are excellent source of energy storage [1] and can provide a high energy density, flexible, lightweight, and longer lifespan [2]. The battery performance is dependent on the nature of the electrodes, electrolytes, and the interfaces between them, whereas safety is related to the stability of the electrode materials and interfaces. The structural failures arise mainly due to insertion-dissertation of Li-ion, heat generation, and concentration gradient developed during charge-discharge cycle at different operating conditions.

In order to predict the health of the battery, we first study the kinetic and transport properties of Li in electrode materials. Further, we analyze the stress developed in battery under different condition of the electrode and its quantitative correlation to Li concentration using classical molecular dynamics simulations. In the second stage, use the above in our finite element simulations to understand the performance of the batteries. In particular, we perform a macro scale analysis of stress developed in Li-ion battery for different cases of structural failure based on the information obtained from the rigorous molecular dynamics simulations.

References

[1] A. R. Armstrong, and P. G. Bruce, Nature 381, 499 (1996).

[2] J. M. Tarascon, and M. Armand, Nature 414, 359 (2001).