Computational studies of solid electrolytes

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NON-TECHNICAL SUMMARYThe development of stable and efficient batteries for a variety of applications, ranging from micro devices to electric vehicles to energy storage from renewable sources, is an important societal need which can benefit from the results of basic research on materials. Improvements to current battery technology require innovations in the materials making up the positive and negative electrodes, the electrolyte materials through which ionic species moves, the interfaces between these materials, and the integrated battery itself. Recently, there has been considerable progress in developing batteries constructed with all solid state components. These have efficiency and stability advantages over batteries developed with liquid or gel electrolytes. This award supports computational research and education that focus on using a variety of computational techniques to study several solid electrolyte systems and their interfaces with ideal electrodes. Computer simulations of solid electrolyte crystals and their interfaces with electrode materials will be used to identify compositions and structures of ideal stable and metastable materials and to establish attributes which control their ionic conductivities. The research team composed of the PI and several undergraduate and graduate students will work in close collaboration with several experimental groups. In this mentoring environment, undergraduate students will receive their first exposure to scientific methods, and graduate students will learn and develop basic skills and practices needed for their professional careers as scientists.TECHNICAL SUMMARYThis award supports computational research and education on the development and use of simulation methods to make realistic models of materials, focusing on solid electrolytes and their interfaces with electrodes relevant to the development of all solid state batteries. In addition to studying the equilibrium properties of these systems, development of the simulation methods to study transport properties will also be pursued. Close collaboration with experimental collaborators will provide opportunities for iterative refinement of the computational tools and for enhanced understanding of the material systems. By using first principles simulation methods in tandem with empirical potential molecular dynamics techniques, the best strengths of the two approaches will be used to develop both a quantitative and qualitative understanding of the real battery systems. The project also includes educational and training opportunities for undergraduate students who will receive their first exposure to scientific methods, and for graduate students who will learn and develop basic skills and practices needed for their professional careers as scientists.