MSE/ME Special Seminar on Computational Materials Science and Materials Modeling - Yifei Mo
Wednesday, April 10, 2013
Rm. 1200, Jeong H. Kim Engineering Bldg.
301 405 4799
Accelerating Materials Research by Computational Techniques: from Fundamental Understandings to Computational Design
Department of Materials Science and Engineering
Massachusetts Institute of Technology
Cambridge, MA 02139
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.