Computational search and analysis of Na-ion amorphous electrolytes

The growing demand for safer and more efficient energy storage highlights the promise of all-solidstate sodium-ion batteries, particularly those using amorphous solid-state electrolytes. Yet, the discovery of optimal amorphous SSEs through experiments alone remains slow and resourceintensive, limiting progress. To address this challenge, the project will be conducted during a dedicated research visit, enabling close collaboration with a leading expert in amorphous materials
and stochastic quenching. The research will follow a structured computational workflow: generating diverse amorphous structures via stochastic quenching, screening them using universal machine learning interatomic potentials, ionic transport properties calculations for top candidates through construction of moment tensor potentials and molecular dynamics simulations, and calculation of electronic parameters. The assistance of the host professor and host institute’s supercomputing resources will be essential for carrying out these demanding calculations efficiently.