New paper in Advanced Energy Materials studying the ordering of the cathode materials

Tzu-chen, Toyota collaborators, and co-authors created one of the largest ordering-chemistry databases and an associated cathode design framework. In contrast to the common “approaching randomness with high-entropy” paradigm in the rocksalt cathode community recently, this work leverages ordering descriptors informed by DFT energetics of specially crafted supercells. The descriptors capture both long-range and, for the first time, short-range order (LRO and SRO) tendencies for high-throughput composition design and correlate them with practical performance in synthesized high-capacity cathodes. The framework yielded promising candidates, resulting in several patents, and it continues to be applied in ongoing collaborations to develop novel cathode materials.