Predicting Short-Range Order in Disordered Rocksalt Li-Oxide Cathode Materials with Density Functional Theory and Crystal Graph Neural Networks

Graphics of a unit cell with preferential ordering along 111 planes, energies of different planar ordering, and a computationally determined quasi-ternary phase diagram

R. S. Ullberg, J. D. Langhout, M. M. Butala, S. R. Phillpot. Predicting Short-Range Order in Disordered Rocksalt Li-Oxide Cathode Materials with Density Functional Theory and Crystal Graph Neural Networks. ACS Appl. Energy Mater. 9 (2026) 3703-3715.