[HTML][HTML] CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
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 …
challenges for atomistic modelling. Although classical force fields often fail to describe the …
Ab initio study of short-range ordering in vanadium-based disordered rocksalt structures
Disordered rocksalt Li-excess (DRX) compounds are attractive new cathode materials for Li-
ion batteries as they contain resource-abundant metals and do not require the use of cobalt …
ion batteries as they contain resource-abundant metals and do not require the use of cobalt …
Crystal Structures and Phase Stability of the Li2S–P2S5 System from First Principles
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 …
conductors, with α-Li3PS4, β-Li3PS4, HT-Li7PS6, and Li7P3S11 having excellent room …
Modeling intercalation chemistry with multiredox reactions by sparse lattice models in disordered rocksalt cathodes
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 …
configurational state has been shown to be critical for their performance. The intercalation …
The nonexistence of a paddlewheel effect in superionic conductors
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-ion diffusion in inorganic materials via the rotation of rotor-like anion groups …
The Microscopic Mechanism of Lithiation and Delithiation in the Ag/C Buffer Layer for Anode‐Free Solid‐State Batteries
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 …
and cycling performance at high current densities in an anode‐free architecture, featuring a …
Effect of Cation Disorder on Lithium Transport in Halide Superionic Conductors
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 …
and high ionic conductivity. We computationally investigate the role of cation disorder in LZC …
Kinetics of Li transport in vanadium-based disordered rocksalt structures
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 …
materials for lithium-ion batteries, as they can consist solely of resource-abundant metals …
[HTML][HTML] Towards accurate prediction of configurational disorder properties in materials using graph neural networks
Z Fang, Q Yan - npj Computational Materials, 2024 - nature.com
The prediction of configurational disorder properties, such as configurational entropy and
order-disorder phase transition temperature, of compound materials relies on efficient and …
order-disorder phase transition temperature, of compound materials relies on efficient and …
Construction and sampling of alloy cluster expansions--A tutorial
P Ekborg-Tanner, P Rosander, E Fransson… - arXiv preprint arXiv …, 2024 - arxiv.org
Crystalline alloys and related mixed systems make up a large family of materials with high
tunability which have been proposed as the solution to a large number of energy related …
tunability which have been proposed as the solution to a large number of energy related …