ABSTRACT Solid electrolytes with high Mg-ion conductivity are required to develop solid-state Mg-ion batteries. The migration energies of the Mg2+ ions of 5,576 Mg compounds tabulated from the inorganic crystal structure database (ICSD) were evaluated via high-throughput calculations. Among the computational results, we focused on the Mg2+ ion diffusion in Mg0.6Al1.2 Si1.8O6, as this material showed a relatively low migration energy for Mg2+ and was composed solely of ubiquitous elements. Furthermore, first-principles molecular dynamics calculations confirmed a single-phase Mg2+ ion conductor. The bulk material with a single Mg0.6Al1.2Si1.8O6 phase was successfully prepared using the sol-gel method. The relative density of the sample was 81%. AC impedance measurements indicated an electrical conductivity of 1.6 × 10−6 Scm−1 at 500°C. The activation energy was 1.32 eV, which is comparable to that of monoclinic-type Mg0.5Zr2(PO4)3.

中文翻译：

---

新型μ-堇青石Mg0.6Al1.2Si1.8O6镁离子导电氧化物


摘要 开发固态镁离子电池需要具有高镁离子电导率的固体电解质。通过高通量计算评估了无机晶体结构数据库 (ICSD) 中列出的 5,576 种镁化合物的 Mg2+ 离子的迁移能。在计算结果中，我们重点关注 Mg0.6Al1.2 Si1.8O6 中的 Mg2+ 离子扩散，因为该材料表现出相对较低的 Mg2+ 迁移能，并且仅由普遍存在的元素组成。此外，第一性原理分子动力学计算证实了单相Mg2+离子导体。采用溶胶-凝胶法成功制备了Mg0.6Al1.2Si1.8O6单相块体材料。样品的相对密度为81%。交流阻抗测量表明 500°C 时的电导率为 1.6 × 10−6 Scm−1。活化能为1.32 eV，与单斜晶型Mg0.5Zr2(PO4)3相当。