Novel fast Li-ion conductors for solid-state electrolytes from first-principles
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| Format: | Preprint |
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2026
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| _version_ | 1866914236560572416 |
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| author | Thakur, Tushar Singh Ercole, Loris Marzari, Nicola |
| author_facet | Thakur, Tushar Singh Ercole, Loris Marzari, Nicola |
| contents | 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 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 with 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 $Li_7NbO_6$ which shows a remarkable ionic conductivity of ~5 mS/cm at room temperature. We further present the entire screening protocol, including the workflows where the accuracy of the pinball model is improved self-consistently, necessary to automatically running the required calculations and analysing their results. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_03151 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Novel fast Li-ion conductors for solid-state electrolytes from first-principles Thakur, Tushar Singh Ercole, Loris Marzari, Nicola Materials Science 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 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 with 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 $Li_7NbO_6$ which shows a remarkable ionic conductivity of ~5 mS/cm at room temperature. We further present the entire screening protocol, including the workflows where the accuracy of the pinball model is improved self-consistently, necessary to automatically running the required calculations and analysing their results. |
| title | Novel fast Li-ion conductors for solid-state electrolytes from first-principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.03151 |