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.

中文翻译：

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瓶颈尺寸对锂石榴石Li 7 La 3 Zr 2 O 12（LLZO）中锂迁移的影响

在元素筛选的Li ₇ La ₃ Zr ₂ O ₁₂上进行了分子动力学模拟（LLZO）等效掺杂系统可揭示瓶颈（方形LLZO中24d和96h位置的多面体之间的表面）大小对该石榴石型固体电解质中锂离子扩散的影响。进一步研究了锂离子扩散率，晶格常数（体积）和瓶颈尺寸之间的关系。在本文中，我们发现晶格常数（体积）与锂离子扩散率之间存在不可忽视的离散。除此之外，还揭示了瓶颈尺寸与高温（1000〜1400 K）下锂离子扩散率之间的准线性关系。我们的结果表明，仅通过调节瓶颈尺寸，锂石榴石的扩散性能就可以得到进一步改善。