Design of Novel Sodium Superionic Conductors using Integrated High-throughput First Principles Calculations, Data Mining and Experiments
The commercial viability of sodium-ion technology still hinges on the discovery of suitable electrolytes. Sodium-ion rechargeable batteries are a potentially cheaper and more abundant alternative to lithium-ion batteries. This award supports an integrated materials design effort aimed at finding suitable sodium-ion solid electrolytes that can enable a safer, cheaper energy storage alternative. This study is a multi-disciplinary effort combining quantum mechanics, software engineering, data mining, manufacturing, electrochemistry, and materials science. Novel sodium superionic conductors identified will be synthesized and characterized using electrochemical impedance spectroscopy, pair distribution function analysis and other methods. The research will also develop a high-throughput computational framework to automate first principles calculations of properties of interest, including Na+ conductivity and electrochemical stability, and a data management strategy to handle truly "big" materials data. The research will also create open scientific software to spur materials innovation, broaden participation of underrepresented groups in research and positively impact engineering education.