High-Throughput Ab Initio Investigation of the Elastic Properties of Inorganic Electrolytes for All-Solid-State Na-Ion Batteries

In this study, the elastic properties of Na-based solid-state electrolytes are investigated using first-principle calculations. Initially, 26 well-known Na-ion conductors with high ionic conductivity are investigated. Poisson’s ratio and elastic anisotropy of these materials are calculated from the elastic tensor and shear, bulk, and Young’s modulus. In general, NASICON (Na super-ionic conductor) structures exhibited the high elastic properties and low anisotropic behavior among the studied materials, followed by aluminates, oxides, and halo-aluminates. Hence, NASICON-like structures are extracted from the existing Materials Project database and their mechanical properties are characterized for further investigation. Finally, the search space is extended to all potential Na-ion conductors (∼500 structures) and the elastic property trends are discussed in terms of their chemical nature. We believe that the organized database presented in this study can be used as a valuable reference for developing high performance and stable all-solid-state Na-ion batteries.