About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Computation Accelerated Design of Fast Ion Conducting Materials for Solid-state Batteries |
Author(s) |
Yifei Mo |
On-Site Speaker (Planned) |
Yifei Mo |
Abstract Scope |
All-solid-state Li-ion battery based on solid electrolytes is a promising next-generation battery technology. However, multiple materials challenges, such as low ionic conductivity of solid electrolytes, are impeding the development of this new battery technology. To resolve these materials challenges, we develop and leverage an array of ab initio computation techniques to provide unique insights into the fundamental materials limitations and to establish general design principles of fast ion-conducting solid materials. Our first-principles atomistic modeling studies reveal the origin of ultra-fast Li-ion diffusion in lithium super-ionic conductors. Based on the newly gained understanding, we establish design principles for fast ion-conductor materials, and demonstrate these design principles for the computation discovery and design of new lithium super-ionic conductors through materials-genome type of calculations. The demonstrated computation capabilities represent a transferable model in designing and discovering new materials for emerging technologies. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |