Accelerating Materials Design and Discovery using Computational Approaches

Y. Mo
University of Maryland,
United States

Keywords: first principle computational techniques, informatics


The design and discovery of new materials have been pursued through a trial-and-error manner based on human intuition and serendipity. This traditional materials design process is time consuming and labor intensive, which significantly impede the research and development for advanced materials critical to meet our societal needs. Computational techniques based on first principles are capable of predicting materials properties accurately with little experimental input. In this presentation, I will share our success stories of leveraging first principles computation techniques in resolving a number of key material challenges in solid-state Li-ion batteries, a new battery technology with potentially intrinsic safety, high energy density, and enhanced cyclability. I will first present how we use first principles computation methods to design new solid electrolyte materials. New solid electrolyte materials with enhanced properties are predicted and are verified by multiple experimental studies. In addition, I will present our recently developed computational techniques for the design of heterogeneous interfaces in solid-state devices. These techniques are applied to resolve the problems, such as interface degradation and interphase formation, at the electrolyte-electrode interfaces in the solid-state batteries. In addition, the computation has been demonstrated to predict and suggest interfacial engineering strategies to resolve multiple interfacial issues in the example of solid-state batteries. Our computation methods for designing bulk-phase materials and solid interfaces are highly transferable to any materials system for a wide range of applications, paving the way for accelerated design of advanced materials.