Large-scale simulations with complex electron interactions remain one of the greatest
challenges for atomistic modelling. Although classical force fields often fail to describe the …

The Li2S–P2S5 pseudo-binary system has been a valuable source of promising superionic
conductors, with α-Li3PS4, β-Li3PS4, HT-Li7PS6, and Li7P3S11 having excellent room …

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 …

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 …

Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode
materials for lithium-ion batteries, as they can consist solely of resource-abundant metals …

The practical application of Na-ion cathode materials is currently restricted by their low
energy density and sluggish dynamics, while the cation-disordered rocksalt (DRX) structures …

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 …

Since the 1980s, the paddlewheel effect has been suggested as a mechanism to boost
lithium-ion diffusion in inorganic materials via the rotation of rotor-like anion groups …

Lithium metal solid‐state batteries (LMSSBs) have demonstrated their high energy density
and cycling performance at high current densities in an anode‐free architecture, featuring a …