|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Materials for Energy Conversion and Storage
||Atomistic Modeling Based Study of Glassy Electrolytes for All Solid State Sodium Ion Batteries
||Aniruddha Dive, Clarence King, Steve W Martin, Soumik Banerjee, Scott P. Beckman
|On-Site Speaker (Planned)
Solid-state sodium ion batteries, a relatively safe and potentially cost-effective technology, has attracted increasing scientific attention in recent times. However, identifying electrolytes with high ionic conductivity at room temperature is important to commercialize these batteries. To gain fundamental insights into ion conduction mechanisms as well as to correlate ionic conductivity with glass structure and composition, we modeled sodium sulfide – silicon sulfide [xNa2S – (1-x)SiS2] based glassy electrolytes. We determined the ionic conductivities and activation energies for sodium ion hops using ab initio and classical molecular dynamics (MD) approach combined with kinetic Monte Carlo. We validated our model by comparing the MD structures with that characterized from neutron scattering. The calculated ionic conductivity for these glasses at room temperature were in the range of ~ 10-5 S/cm and vary with glass composition. Our calculations provide an avenue to identify glassy electrolyte compositions that maximize ionic conductivity for battery applications.