About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Materials
|
Presentation Title |
Elucidating the Mechanisms for Fast Diffusion in Doped LLZO |
Author(s) |
Juan Carlos Verduzco, Alejandro Strachan |
On-Site Speaker (Planned) |
Juan Carlos Verduzco |
Abstract Scope |
Discovery of novel electrolyte materials is key for the realization of solid-state batteries. Despite this interest, experimentally explored materials still underperform liquid electrolytes by over an order of magnitude. Mechanisms that drive improved Li transport in these materials are still in need of further research. To address this challenge, we analyze density functional theory – molecular dynamics (DFT-MD) simulations to explore the effects of doping on cubic lithium lanthanum zirconium oxide (LLZO). This analysis explores the effects of dopant inclusion on site-wise occupancy, residence time, and diffusion coefficients. We discuss a model based on trends derived from quantification of correlated motions of lithium atoms to propose potential compositions to accelerate design of such materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, |