Join The Department of Materials Science and Engineering for a seminar by Yifei Mo, Professor of Materials Science and Engineering at the University of Maryland. His seminar, “Computation Accelerated Design and Discovery of Materials for Next-Generation Batteries,” will take place on Wednesday, October 8 at 3pm in Maryland Hall room 110.
Abstract: Computation Accelerated Design and Discovery of Materials for Next-Generation Batteries
The development of solid-state lithium batteries, a promising next-generation technology, is hindered by significant materials challenges. In this seminar, I will discuss how we leverage an array of computational techniques, including first-principles methods, large-scale molecular dynamics (MD) simulations, machine learning, and materials-genome database, to accelerate the fundamental scientific inquiry and the discovery of solutions. We first demonstrate how first-principles modeling provides unique insights into the mechanisms underlying fast ion conduction in solid electrolytes, and how such insights guide the design and discovery of novel fast ion conductors. Then, we will present our MD simulations in providing unique insights into complex dynamic phenomena in disordered materials and heterogeneous interfaces, such as order-disorder transitions and crystallization processes. At last, we will illustrate how the state-of-the-art materials-genome database can be used to identify and design materials with desired electrochemical stability, interfacial compatibility, and air stability, for solid-state batteries. Materials design principles are devised through thermodynamic analyses based on these databases. This computational approach provides a powerful and transferable framework for understanding and designing advanced materials and interfaces for next-generation energy and computing devices.
Bio: Yifei Mo
Prof. Yifei Mo is a Professor of Materials Science and Engineering at the University of Maryland, College Park. Dr. Mo obtained his Ph.D. degree in Materials Science from the University of Wisconsin, Madison, USA (2005-2010), followed by postdoctoral research at Massachusetts Institute of Technology (2010-2013). Dr. Mo’s research focuses on advancing the understanding, design, and discovery of engineering materials through cutting-edge computational techniques. His current projects address critical materials challenges in energy storage and conversion technologies, with particular emphasis on solid-state batteries, ceramic membranes, solid-oxide fuel cells/electrolyzer, synthesis science, and computing devices. He is a Highly Cited Researcher (Top 0.1%) of the Web of Science. His research has been published in peer-reviewed journals, including Nature, Science, Nature Materials, Nature Chemistry, Nature Communications, with 26 papers recognized as Highly Cited Papers (Top 1%) by the Web of Science.