ChBE Seminar Series: Yifei Mo, UMD

Tuesday, February 7, 2017
11:00 a.m.-12:00 p.m.
2108, Chemical and Nuclear Engineering Building
Amy Karlsson

Accelerating Materials Design Using First Principles Computation Techniques


The design and discovery of new materials have been pursued through a trial-and-error manner largely based on human intuition and serendipity. This traditional materials design process is time consuming and labor intensive, which have significantly delayed the research and development for novel materials that are critical to our societal needs; The time frame of bringing a new material to market often takes decades. Computational techniques based on first principles are capable of predicting materials properties accurately with little experimental input. In our research group, we leverage an array of computational techniques to design and discover new materials with desired properties. In this presentation, I will demonstrate the state-of-the-art first principles computation methods to design and discover ion conductor materials for all-solid-state Li-ion batteries and other critical energy technologies. I will first show the use of first principles computation to provide unique materials insights, such as in determining the origin of fast ionic diffusion and identifying the key limiting factors in these ion conductors. Multiple new materials with enhanced properties will be designed using the accelerated first principles approach, and will be confirmed in multiple experimental studies. In addition, I will present our recently developed computational techniques for the design of heterogeneous interfaces in solid-state batteries. 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.

Audience: Public 

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