Candidate structures for inorganic lithium solid-state electrolytes identified by high-throughput bond-valence calculations
Source abstract
Abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced Battery Materials and Technologies · Advancements in Battery Materials · Machine Learning in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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