Novel Mg-ion conductive oxide of μ-cordierite Mg0.6Al1.2Si1.8O6

• Main Authors: Hayami Takeda, Koki Nakano, Naoto Tanibata, Masanobu Nakayama
• Format: Article
• Language: English
• Published: Taylor & Francis Group 2020-01-01
• Series: Science and Technology of Advanced Materials
• Subjects: mg ion batteries; solid electrolytes; high-throughput materials search; ac impedance spectra; density functional theory
• Online Access: http://dx.doi.org/10.1080/14686996.2020.1730237

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.