High entropy materials promise a lot of opportunities in the field of structural metal alloys due to their extraordinary mechanical properties. It is also rising in many other fields, including structural ceramics, thermoelectricity, piezoelectricity, etc. However, the potential benefits of high entropy for battery design remain relatively unclear. The major obstacle in this field is the lack of theory explaining why the mixing of multiple principle elements will necessarily improve electrochemical performance. In this talk, the design principles of high-entropy battery electrodes and solid-state electrolytes will be demonstrated. Specifically, a combination of high throughput first principle computation and large-scale statistical mechanical sampling will be combined to demonstrate the design principles of high-rate battery electrodes and superionic conductors. As suggested by theoretical modeling, we will also demonstrate experimentally verified high entropy battery electrodes that can deliver 180 mAh/g capacity at 2A/g, as well as high entropy solid-state electrolytes that can deliver up to 3.3 mS/cm of ionic conductivity.

Data-driven design of high entropy materials for high-rate battery electrodes and solid-state electrolytes

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ACS Spring 2023

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