Levich Institute Seminar Announcement, 11/01/2011
Tuesday, 11/01/2011
2:00 PM
Steinman Hall, Room #312
(Chemical Engineering Conference Room)

Professor John Kieffer
University of Michigan
Department of Materials Science and Engineering

"From Interpreting to Predicting: The Role of Simulation in Discovering the Materials Genome"


Over the past two decades computational science has evolved into a paradigm-changing research approach. In this time, computer speed has increased nearly a million fold, while the new algorithms and numerical methodologies that have been developed facilitate more accurate simulations and more efficient data exploration. This progress has had a profound impact on materials research, advancing computation from a mere means to interpret experimental data to a tool for the design and discovery of novel materials. In this presentation I will give a brief historical overview and outlook with regards to the role of computation in science and engineering, and then present two examples from our own research illustrating the use of materials simulation.

Using a combination of molecular dynamics simulations and density functional theory calculations we unveiled the nature of anomalous thermo-mechanical properties of network glasses, i.e., the increase of the elastic modulus upon heating, its decrease upon compression, negative thermal expansion, etc., and discovered that the underlying mechanism is universal to all major network glasses. Furthermore, simulations provide important insights into the design of solid electrolytes for Li-ion batteries. Finally, we developed a scheme for the rapid screening of organic semiconductor molecules in view of photovoltaic or solid state lighting applications. To this end we construct a series of new molecules in the computer, use density functional theory (DFT) calculations to determine their inherent electronic structure, study their self-assembly using MD simulations, and predict their bulk electronic properties based on the electronic band structure and the degree of long-range order in the structures that develop.


John Kieffer is a Professor of Materials Science and Engineering. He received his M.S. in Metallurgy and his Ph.D. in Materials Science from Clausthal Technical University in Germany. He was a postdoctoral research associate at the Arizona State University in Solid State Science and at Purdue University in Physical Chemistry. After a brief industrial experience at Saint-Gobain Recherche in Paris, France, he became a faculty member at the University of Illinois in Materials Science and Engineering, where was for 12 years before coming to the University of Michigan in 2001.


Research interests include the (i) computational design of materials for energy applications, such as photovoltaics, fuel cells, and batteries, (ii) amorphous materials for optical and photonics applications, and (iii) thermal and mechanical properties of interfaces between dissimilar materials.