论文标题
锂离子全稳态电池的电解质：LISICON和LGPS阶段的Li10Gep2O12和Li10Gep2S12的第一原理比较研究
Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases
论文作者
论文摘要
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and Li10GeP2O12(LGPO) through extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensemble.研究（准）正骨和四方相的（氧化物和硫化物），目的是用相同的方法比较它们的电导率。在这四个案例研究中，尚未报道四方LGPO，虽然动态稳定，但它位于正骨LGPO上方（0.04 ha/formula单位）。我们计算了四方和正骨LGP的0.18 eV和0.23 eV的扩散的激活能，对于四方和正骨LGPO，为0.22 eV和0.22 eV和0.34EV。根据实验，我们发现在室温下，与两个硫化物系统相比，在室温下的原数量级数较小。然而，对于四方LGPO并非如此，尽管它不如其正骨同种型稳定，但在室温下显示了与正交和四方LGP相当的电导率，并且如果合成，则可以使一个非常有吸引力的锂离子导体。
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and Li10GeP2O12(LGPO) through extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensemble. The (quasi-)orthorhombic and tetragonal phases are studied both for the oxide and for the sulfide, with the aim of comparing their conductivity with the same approach; out of these four case studies, tetragonal LGPO has not been reported and, while dynamically stable, it sits (0.04 Ha/formula unit) above orthorhombic LGPO. We calculate activation energies for diffusion of 0.18 eV and 0.23 eV for tetragonal and orthorhombic LGPS, and of 0.22 eV and 0.34eV for tetragonal and orthorhombic LGPO. In line with experiments, we find orthorhombic LGPO orders of magnitude less conductive, at room temperature, than the two sulfide systems. However, this is not the case for tetragonal LGPO, which, although less stable than its orthorhombic allotrope, shows at room temperature a conductivity comparable to orthorhombic and tetragonal LGPS, and, if synthesized, could make a very attractive Li-ion conductor.
