ArticleEnergy & environmental science2026
Novel fast Li-ion conductors for solid-state electrolytes from first-principles.
Article in Energy & environmental science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Novel fast Li-ion conductors for solid-state electrolytes from first-principles.Energy & environmental science · 2026Article
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Authors and funding
3 authors.
Funding
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Abstract
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30 000 Li-containing experimental structures sourced from the Crystallography Open Database, Inorganic Crystal Structure Database and Materials Platform for Data Science, we perform highly automated calculations to identify electronic insulators. On these ∼1000 structures, we use molecular dynamics simulations to estimate Li-ion diffusivities using the pinball model, which describes the potential energy landscape of diffusing lithium with accuracy similar to density functional theory while being 200-500 times faster. Then we study the ∼60 most promising and previously unknown fast conductors using full first-principles molecular dynamics simulations at several temperatures to estimate their activation barriers. The results are discussed in detail for the 9 fastest conductors, including Li
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Registered trials
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