Computation Accelerated Design of Materials and Interfaces for Solid-State Batteries

Speaker:  Yifei Mo (Associate Professor), University of Maryland

Program Description:
All-solid-state lithium battery is a promising next-generation battery technology. However, multiple challenges, including the lack of appropriate solid electrolytes and the failure of Li metal anode, are impeding the development of this new battery technology. To resolve these challenges, we develop and leverage an array of computation techniques, including ab initio computation, large-scale atomistic modeling, and machine learning, to provide unique insights into the fundamental materials limitations and to establish general design principles of fast ion-conducting solid materials and their interfaces. Our atomistic modeling studies \\slac\netlogon\domainlogon.vbsnewly gained understanding, we computationally discover and design new lithium super-ionic conductors through data-driven approaches. In addition, we develop large-scale atomistic modeling for investigating the atomistic mechanisms of the failure at the interface between Li metal anode and solid electrolytes. Key factors affecting the failure of the Li-solid electrolyte interfaces are identified, and novel design strategies for interfaces are proposed. The demonstrated computation capabilities represent a transferable framework in understanding and designing materials and interfaces for solid-state batteries.