Accelerated Materials Design of Solid Electrolyte Materials Using First Principles Computation

Abstract

The design and discovery of new materials have been pursued through a trial-and-error manner largely based on human intuition and serendipity. This traditional materials design process is time consuming and labor intensive, and often takes decades to bring a new material to market. Accelerated development of novel, high-performance materials are critical to address our societal challenges for electrochemical energy storage and conversion. First principles computation, which can predict materials properties with little experimental input, has the potential to accelerate the development of new materials. In this presentation, I will demonstrate the use of first principles computation methods to design and discover solid electrolyte materials for all-solid-state Li-ion battery and solid oxide fuel cells. Using recently identified lithium thio-phosphate lithium super ionic conductor and sodium bismuth oxide oxygen conductor as examples, I will first show the use of first principles computation to provide unique materials insights, such as in identifying the performance limiting factors for these new materials. The first principles computation methods in predicting the phase stability, chemical stability, and diffusional properties will be demonstrated to address the materials issues of these solid electrolyte materials. New materials with enhanced properties will be designed using the accelerated first principles approach. Our first principle calculation results are in good agreements with experiments, and the newly predicted materials are experimentally confirmed by multiple studies.