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Effect of bottleneck size on lithium migration in lithium garnets Li7La3Zr2O12 (LLZO)

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Abstract

Molecular dynamic simulations were performed on element-screened Li7La3Zr2O12 (LLZO)-equivalent doping system to reveal the effect of bottleneck (surface between the polyhedron of 24d and 96h site in cubic LLZO) size on lithium ion diffusion in this garnet-type solid electrolyte. The relationship between lithium ion diffusivity, lattice constant (volume), and bottleneck size were further studied. Herein, we found unneglectable discreteness between lattice constant (volume) and lithium ion diffusivity; beyond that, a quasi-linear relationship between bottleneck size and lithium ion diffusivity under high temperature (1000~1400 K) was unveiled. Our results show that by simply regulating the bottleneck size, the diffusion properties of lithium garnets can be further improved.

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Data availability

The datasets used or analyzed in the current study are available from the corresponding author on reasonable request.

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Funding

This work is supported by the National Key Research and Development Program of China (No. 2018YFB0905600), the National Natural Science Foundation of China (No. 51972246), Fundamental Research Funds for the Central Universities in China, State Key Laboratory of Advanced Electromagnetic Engineering and Technology (Huazhong University of Science and Technology), the “111” project (No. B13035), and the Science and Technology Project of Global Energy Interconnection Research Institute Co., Ltd. (SGGR0000WLJS1801080).

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Authors and Affiliations

  1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

    Fei Chen, Like Xu, Junyang Li & Qiang Shen

  2. School of Science, Wuhan University of Technology, Wuhan, 430070, China

    Ying Yang

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  1. Fei Chen
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  2. Like Xu
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  3. Junyang Li
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Correspondence to Fei Chen.

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The code used for data analysis in current study is available from corresponding author on reasonable request.

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Chen, F., Xu, L., Li, J. et al. Effect of bottleneck size on lithium migration in lithium garnets Li7La3Zr2O12 (LLZO). Ionics 26, 3193–3198 (2020). https://doi.org/10.1007/s11581-020-03582-w

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