Mordechai Kornbluth1 Boris Kozinsky1 2

1, Robert Bosch LLC, Cambridge, Massachusetts, United States
2, Harvard University, Cambridge, Massachusetts, United States

With recent industry-wide investments into electric vehicles, much research & development has focused on designing safer, lighter, fast-charging batteries. In particular, researchers search for an electrolyte that is manufacturable, mechanically robust, dendrite-resistant, and ionically conductive. The success of LiPON thin films indicates promise in glassy and amorphous materials, which are known to have different transport properties than their crystalline counterparts.
With computational atomistic study of ionic transport mechanisms, we develop mechanistic understanding and design rules for new glassy electrolytes. Using molecular-dynamics simulations, we model Li-ion conduction in various families of crystalline and amorphous materials. In particular, we identify the effects of structure amorphization on ionic conductivity and correlation.

This work is partially supported by the Advanced Projects Research Agency - Energy (ARPA-E), U.S. Department of Energy, and by the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy.