Journal
ENERGY STORAGE MATERIALS
Volume 41, Issue -, Pages 614-622Publisher
ELSEVIER
DOI: 10.1016/j.ensm.2021.06.039
Keywords
Li-rich solid-state electrolyte; Li3OCl; Defects; Diffusion; Computational modeling
Funding
- Australian Research Council [DP140100193]
- Australian Government
- Pawsey Supercomputing Center
- Government of Western Australia
- Queensland Cyber Infrastructure Foundation (QCIF)
- University of Queensland Research Computing Center (UQ RCC)
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The type and distribution of defects in Li3OCl significantly affect the diffusion coefficient, with the highest conductivity achieved in a sample with a regular distribution of LiCl Schottky defects. Introducing these defects only causes minor changes in the elastic properties of Li3OCl solid electrolytes, benefiting the design of high-performance all-solid-state Li-ion batteries.
In this work the effect of structural defects caused by doping and vacancies on the elastic properties and self diffusion coefficient of Li ions in the Li3OCl superionic conductor was investigated. In contrast to previous studies where high Li-ion diffusion in Li3OCl was attributed to the Li-ion vacancies and interstitials, we found that both the type and distribution of defects in Li3OCl significantly affected the diffusion coefficient, and the highest conductivity was obtained in a sample with a regular distribution of LiCl Schottky defects. Since the defect distribution will be determined by the experimental sample preparation, this provides a guide to improve the conductivity of Li3OCl electrolyte. Moreover, the introduction of these defects only causes minor changes in the elastic properties of Li3OCl solid electrolytes, which benefits the design of all-solid-state Li-ion batteries with high performance.
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