Guiding Principles for Materials
We use computational insights and large datasets to develop guiding principles for materials design. Our high-throughput studies reveal trends that establish guidelines for materials development — from fast ion diffusion and electrochemical stability windows to moisture and interface stability of solid-electrolyte materials.
Beyond individual discoveries, we synthesize these trends into broader design frameworks and reviews for the field, covering solid-state alkali conduction, sulfide and halide solid electrolytes, and sodium-ion electrode materials. NPG Asia Mater. 8, e254 (2016); Adv. Energy Mater. 1800035 (2018); Adv. Energy Mater. 1702998 (2018); ACS Energy Lett. 7, 1776-1805 (2022) We also contribute to the broader materials-genome conversation on accelerating materials discovery through integrated theory, computation, and experiment. npj Comput. Mater. 5, 41 (2019); Chem 5, 2289-2290 (2019)
Computation Prediction Confirmed
- Computationally discovered the design principle of face-sharing high-coordination sites for fast Na-ion conduction by applying it to discover the UCl3-type NaxMyCl6 (M = La–Sm) chloride family with conductivities Nat. Commun. 14, 7615 (2023) → experimentally validated as a Na-ion conductor of ~1–2 mS/cm (highest in Na halide) Adv. Mater. 36, 230812 (2024), and confirmed to also enable fast Li-ion conduction J. Am. Chem. Soc. 145, 2183-2194 (2023)
- Computationally established design principles for chloride superionic conductors — cation concentration and configuration govern Li-ion conduction in halides, with low cation concentration and sparse/disordered cation distribution enhancing Li-ion conductivity by reducing cation blocking of diffusion pathways, including in halide spinel structures Adv. Energy Mater. 10, 2002356 (2020) → confirmed experimentally: increasing cation concentration was shown to increase blocking of Li-ion migration in LixScCl3+x J. Am. Chem. Soc. 142(15), 7012-7022 (2020); reducing cation concentration raised conductivity in trigonal Li3YCl6 Science 382, 573-579 (2023); and halide spinels were converted from poor to good Li-ion conductors by the same principle J. Am. Chem. Soc. 148, 692-704 (2026); Energy Environ. Sci. 13, 2056-2063 (2020)
- Revealed the trends in cation moisture stability from systematic first-principles thermodynamic screening of hydrolysis reactions, guiding cation selection for air-stable Li/Na solid electrolytes Angew. Chem. Int. Ed. 59, 17472 (2020) → confirmed industrially: a chloride solid electrolyte using the predicted best-moisture-stability cation combination (In/Zn/Cd) was patented for improved air stability Chinese Patent CN121748511A