Journal Article

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

Nakano, Koki, Tanibata, Naoto, Nakayama, Masanobu, Takeda, Hayami

2020

Overview

Solid electrolytes with high Mg-ion conductivity are required to develop solid-state Mg-ion batteries. The migration energies of the Mg 2+ 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 Mg 2+ ion diffusion in Mg 0.6 Al 1.2  Si 1.8 O 6 , as this material showed a relatively low migration energy for Mg 2+ and was composed solely of ubiquitous elements. Furthermore, first-principles molecular dynamics calculations confirmed a single-phase Mg 2+ ion conductor. The bulk material with a single Mg 0.6 Al 1.2 Si 1.8 O 6 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 Mg 0.5 Zr 2 (PO 4 ) 3 .

• Publisher: Taylor & Francis,Taylor & Francis Ltd,Taylor & Francis Group
• Subject: 107 Glass and ceramic materials / 207 Fuel cells / Batteries / Super capacitors / 401 1st principle calculations / AC impedance spectra / Conductors / Cordierite / Crystal structure / density functional theory / Electrical resistivity / First principles / high-throughput materials search / Ion diffusion / Mathematical analysis / Mg ion batteries / Molecular dynamics / Molten salt electrolytes / Sol-gel processes / Solid electrolytes