Accelerating Materials Research by Computational Techniques: From Fundamental Understandings to Computational Design

Yifei Mo, Department of Materials Science and Engineering, Massachusetts Institute of Technology

Friday, March 29, 2013, 3:30pm

Spanos Auditorium

This seminar is part of the Jones Seminars on Science, Technology, and Society series.

Computational techniques play a critical role in materials research and development. Thanks to recent advancements, computer modeling and simulation techniques have achieved a state that experiments can be simulated in realistic conditions and that many properties of materials can be reliably predicted based on first principles. These techniques are widely adopted in interpreting experimental data and in designing new materials. In this talk, I will first present the simulations we have developed to provide insights into the fundamental physics in nanoscale friction and to resolve a widely observed discrepancy in experiments. Thereafter, I will present our development of first principles computation methods for the design of new materials. Using a recently discovered material Li10GeP2S12 as an example, I will demonstrate the capability of using computational design to overcome the deficiencies of this material. I will conclude my presentation with an outlook for accelerating materials innovations by computational techniques.

About the Speaker

Yifei Mo is a postdoctoral research associate in the Department of Materials Science and Engineering at the Massachusetts Institute of Technology (MIT). He received his B.S. degree in Physics from Peking University, China and his Ph.D. degree in Materials Science from University of Wisconsin at Madison. Dr. Mo is specialized in computational materials science with an emphasis on large-scale molecular dynamics simulations and computational materials design using first principles calculations. His research areas include nanotribology, nanomechanics, and energy storage systems.