The cluster expansion (CE) method has seen continuous and increasing use in the study of
configuration-dependent properties of crystalline materials. The original development of the …

Despite the potential to increase the energy limit of Li-rich cathodes by using oxygen redox,
its practicality has been limited by the accompanying structural changes and voltage …

Li‐excess disordered rocksalts (DRXs) are emerging as promising cathode materials for Li‐
ion batteries due to their ability to use earth‐abundant transition metals. In this work, a new …

Modern battery materials can contain many elements with substantial site disorder, and their
configurational state has been shown to be critical for their performance. The intercalation …

Crystalline alloys and related mixed systems make up a large family of materials with high
tunability that have been proposed as the solution to a large number of energy-related …

This work presents a computational screening approach to identify Li‐rich transition‐metal
oxide sacrificial cathode additives and provides experimental validation of antifluorite …

Li2ZrCl6 (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability,
and high ionic conductivity. We computationally investigate the role of cation disorder in LZC …

Monte-Carlo sampling of lattice model Hamiltonians is a well-established technique in
statistical mechanics for studying the configurational entropy of crystalline materials. When …

Artificial intelligence (AI) has emerged as a tool for discovering and optimizing novel battery
materials. However, the adoption of AI in battery cathode representation and discovery is still …

Local chemical environments of multicomponent crystals are parametrized according to
basis vectors of their irreducible invariant subspaces. These short-range order parameters …