Upscaling Atomistic Simulations for Na-ion Battery Cathode Design
Analysis
Key Takeaways
- •Presents a scale-bridging computational framework for battery electrode materials.
- •Employs machine learning and multiscale simulations.
- •Accurately predicts key performance characteristics.
- •Reveals significant differences in sodium diffusivity between phases.
- •Provides a blueprint for rational computational design of next-generation insertion-type materials.
“The resulting machine learning interatomic potential accurately reproduces experimental properties including volume expansion, operating voltage, and sodium concentration-dependent structural transformations, while revealing a four-order-of-magnitude difference in sodium diffusivity between the rhombohedral (sodium-rich) and tetragonal (sodium-poor) phases at 300 K.”