期刊
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
卷 168, 期 3, 页码 -出版社
ELECTROCHEMICAL SOC INC
DOI: 10.1149/1945-7111/abf015
关键词
Solidstate batteries; Sodium ion battery; Density Functional Theory; SSE Screening
资金
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1F1A1066519]
- National Research Foundation of Korea [2020R1F1A1066519] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
The elastic properties of Na-based solid-state electrolytes were investigated using first-principle calculations. NASICON structures exhibited high elastic properties and low anisotropic behavior, making them valuable for developing high performance and stable all-solid-state Na-ion batteries. The organized database presented in this study can serve as a valuable reference for future research in this field.
In this study, the elastic properties of Na-based solid-state electrolytes are investigated using first-principle calculations. Initially, 26 well-known Na-ion conductors with high ionic conductivity are investigated. Poisson's ratio and elastic anisotropy of these materials are calculated from the elastic tensor and shear, bulk, and Young's modulus. In general, NASICON (Na super-ionic conductor) structures exhibited the high elastic properties and low anisotropic behavior among the studied materials, followed by aluminates, oxides, and halo-aluminates. Hence, NASICON-like structures are extracted from the existing Materials Project database and their mechanical properties are characterized for further investigation. Finally, the search space is extended to all potential Na-ion conductors (similar to 500 structures) and the elastic property trends are discussed in terms of their chemical nature. We believe that the organized database presented in this study can be used as a valuable reference for developing high performance and stable all-solid-state Na-ion batteries.
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