Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1515149 | Journal of Materiomics | 2015 | 8 Pages |
Looking for fast lithium ion conductors as solid state electrolytes is of great significance to achieve better safety for next generation lithium batteries. As an important prerequisite for developing all-solid-state lithium secondary batteries, the materials with high lithium ionic conductivity and inhibited electronic conductivity must be found. By implementing the bond-valence code and the automation simulation flow, we perform the high-throughput bond-valence calculations to screen fast lithium ion conductors from more than 1000 lithium-contained compounds in ICSD database. The candidate structures are identified and their kinetic properties as well as electronic structures are analyzed through bond-valence method and density functional theory calculations, respectively. The promising structures are selected to be further optimized in the future.
Graphical abstractWe perform the high-throughput bond-valence calculations to screen fast lithium ion conductors from more than 1000 lithium-contained compounds in inorganic crystal structure database. The candidate structures are identified and their kinetic properties as well as electronic structures are analyzed.Figure optionsDownload full-size imageDownload as PowerPoint slide