Conductivity Mechanisms in Glasses

Project Description

This project supplements the ARPA-E grant to the MAGIC (Metastable And Glassy Ionic Conductors) team, headed by Dr. Nancy Dudney at Oak Ridge National Laboratory, in collaboration with Robert Bosch LLC and other groups. The MAGIC project aims to develop novel solid-state electrolytes for electric-vehicle technologies that are (i) dendrite-resistant, (ii) ionically conductive, (iii) mechanically robust, and (iv) processable at low cost. As part of the MAGIC program, the Computational Materials Science team at Bosch, led by Dr. Boris Kozinsky, simulates ionic conductivity in glasses, to gather design principles and find new materials that achieve the aforementioned criteria. Using classical molecular dynamics, we have discovered some surprising trends in lithium phosphate and LLZO, e.g. that the conductivity mechanisms in glasses and crystals are vastly different, and the effect of volume on conductivity. To discover whether these are artifacts of the classical force-fields or actual new physics, we aim to replicate select simulations with ab-initio molecular dynamics. We can thus validate or invalidate the classical simulations, gaining intuition into conductivity mechanisms and allowing design of new electrolyte materials.