Computational Studies of Solid Electrolytes

Wake Forest University, Winston Salem NC

Investigators

Abstract

NONTECHNICAL SUMMARY This award supports computational research, software development, and education aimed at investigating candidate solid state battery materials. The world-wide need for improved energy storage technologies is well recognized even in the popular press. Among the many promising approaches toward this goal is the development of all-solid-state batteries which can increase the efficiency and reliability for many energy storage technologies. Computational studies of battery materials can not only help in understanding various properties of known materials, but they can also help in the prediction of new materials and model likely mechanisms of how ions are transported inside batteries. Thus, they serve as an important aid to experimental work and to the implementation of the batteries themselves. In this project, the PI and her team will employ state-of-the art computational methods implemented in public domain software to make a detailed examination of several promising families of electrolyte materials. A second thrust of this project is focused on further development of software tools that are widely used by the community to allow accurate and efficient modeling of materials. Finally, educating graduate and undergraduate students in the field of materials research and in computational techniques is an equally essential component of this project. TECHNICAL SUMMARY This award supports computational research, software development, and education aimed at investigating candidate solid state battery materials. Basic research on solid-state battery-related materials provides a challenge for collaborative research on probing, testing, refining, and extending the state-of-the-art in materials simulation theory and tools. In particular, solid electrolytes form a large and diverse class of materials whose interesting properties can be reasonably modeled within their ground electronic states and compared with experimental measurements. The first thrust of this project is on a family of lithium ion conducting (thio)boracites with and without aluminum substitution. These materials are characterized by a framework backbone material of high symmetry which forms a void structure conducive to Li ion conduction. The challenge is to understand likely mechanisms for ion conduction in terms of single particle and collective particle motions. The PI and her team will also examine in detail additional ion conducting materials with the help of experimental collaborations. The second thrust of this project is focused on continuing to update the PI's ATOMPAW software that is widely used by the community to accommodate new developments in density functionals, specifically those which make use of both the electron density and the electron kinetic energy density. Finally, educating graduate and undergraduate students in the field of materials research and in computational techniques is an equally essential component of the project. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.