Lithium diffusion in Li₅FeO₄.

ABSTRACT: The anti-fluorite type Li₅FeO₄ has attracted significant interest as a potential cathode material for Li ion batteries due to its high Li content and electrochemical performance. Atomic scale simulation techniques have been employed to study the defects and Li ion migration in Li₅FeO₄. The calculations suggest that the most favorable intrinsic defect type is calculated to be the cation anti-site defect, in which Li⁺ and Fe³⁺ ions exchange positions. Li Frenkel is also found to be lower in this material (0.85 eV/defect). Long range lithium diffusion paths were constructed in Li₅FeO₄ and it is confirmed that the lower migration paths are three dimensional with the lowest activation energy of migration at

SUBMITTER: Kuganathan N 

PROVIDER: S-EPMC5895795 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature