High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory.

ABSTRACT: Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion conductors as candidate solid state electrolytes for lithium rechargeable batteries. The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li(+) migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the application of this combinatio

SUBMITTER: Xiao R 

PROVIDER: S-EPMC4585693 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature