期刊
CHEMISTRY OF MATERIALS
卷 27, 期 8, 页码 2821-2831出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm5045122
关键词
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资金
- Nagoya Kogyokai Scholarship, Nagoya Institute of Technology
- JST, PRESTO-program
- MEXT program Elements Strategy Initiative to Form Core Research Center, MEXT, Ministry of Education Culture, Sports, Science and Technology, Japan
- Grants-in-Aid for Scientific Research [25709059] Funding Source: KAKEN
Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate Solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site Connectivity is not significantly deteriorated by the Ga3+ addition (>90% connectivity retained up to x = 0.30 in Li7-3xGaxLa3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 <= x <= 0.10 and (ii) a relatively flat trend for 0.10 < x <= 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.
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