Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/11774
Title: Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality
Authors: Zhao, Q
Zhang, L
He, B
Ye, A
Avdeev, M
Chen, L
Shi, S
Keywords: Lithium ion batteries
Crystal structure
Electric conductivity
Anion
Electrolytes
Activation energy
Issue Date: 1-Sep-2021
Publisher: Elsevier
Citation: Zhao, Q., Zhang, L., He, B., Ye, A., Avdeev, M., Chen, L., & Shi, S. (2021). Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality. Energy Storage Materials, 40, 386-393. doi:10.1016/j.ensm.2021.05.033
Abstract: Identifying descriptors linked to Li+ conduction enables rational design of solid state electrolytes (SSEs) for advanced lithium ion batteries, but it is hindered by the diverse and confounding descriptors. To address this, by integrating global and local effects of Li+ conduction environment, we develop a generic method of hierarchically encoding crystal structure (HECS) and inferring causality to identify descriptors for Li+ conduction in SSEs. Taking the cubic Li-argyrodites as an example, 32 HECS-descriptors are constructed, encompassing composition, structure, conduction pathway, ion distribution, and special ions derived from the unit cell information. Partial correlation analysis reveals that the smaller anion size plays a significant role in achieving lower activation energy, which results from the competing effects between the lattice space and bottleneck size controlled by framework site disorder. Moreover, the promising candidates are suggested, in which Li6-xPS5-xCl1+x (e.g., Li5.5PS4.5Cl1.5 with the room ionic conductivity of 9.4mS cm−1 and the activation energy of 0.29eV) have been experimentally evaluated as excellent candidates for practical SSEs and the rest are novel compositions waiting for validation. Our work establishes a rational correlation between the HECS-descriptors and Li+ conduction and the proposed approach can be extended to other types of SSE materials. © 2021 Elsevier B.V.
URI: https://doi.org/10.1016/j.ensm.2021.05.033
https://apo.ansto.gov.au/dspace/handle/10238/11774
ISSN: 2405-8297
Appears in Collections:Journal Articles

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