Yaping Li, Dylan McCoy, Justin Bordonaro, Jack W Simonson, Shi-Yu Liu, Sanwu Wang
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引用次数: 0
摘要
高离子电导率固态电解质是强大的固态锂离子电池所必需的。通过密度泛函理论和 ab initio 分子动力学模拟,我们研究了 Li3YBr6 和 Li3LaBr6 的晶体结构。我们确定了锂离子均匀分布的最低能量构型。这两种材料都具有较宽的电化学稳定性窗口(ESW):分别为 2.64 V 和 2.57 V。通过推断各种温度下的扩散结果,得出 Li3YBr6 在室温下的电导率约为 3.9 mS/cm,与实验值 3.3 mS/cm 相当。Li3LaBr6 的电导率更高,比 Li3YBr6 提高了 100%。通过阿伦尼乌斯图,Li3YBr6 和 Li3LaBr6 的活化能分别为 0.26 eV 和 0.24 eV,这也接近 Li3YBr6 的实验值 0.30 eV。这项研究探索了高离子电导率卤化物材料,将有助于开发固态锂离子电池。
High ionic conductivity materials Li3YBr6and Li3LaBr6for solid-state batteries: first-principles calculations.
High ionic conductivity solid-state electrolytes are essential for powerful solid-state lithium-ion batteries. With density functional theory andab initiomolecular dynamics simulations, we investigated the crystal structures of Li3YBr6and Li3LaBr6. The lowest energy configurations with uniform distribution of lithium ions were identified. Both materials have wide electrochemical stability windows (ESW): 2.64 V and 2.57 V, respectively. The experimental ESW for Li3YBr6is 2.50 V. Through extrapolating various temperature diffusion results, the conductivity of Li3YBr6was obtained at room temperature, approximately 3.9 mS cm-1, which is comparable to the experimental value 3.3 mS cm-1. Li3LaBr6has a higher conductivity, a 100% increase compared with Li3YBr6. The activation energies of Li3YBr6and Li3LaBr6through the Arrhenius plot are 0.26 eV and 0.24 eV, respectively, which is also close to the experimental value of 0.30 eV for Li3YBr6. This research explored high ionic conductivity halide materials and will contribute to developing solid-state lithium-ion batteries.
期刊介绍:
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.