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Large-Scale Computational Materials Design: The Materials Genome Program at MIT

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Professor  GERBRAND  CEDER  

R. P. Simmons Professor of Materials Science and Engineering

Massachusetts Institute of Technology

ABSTRACT

The Ceder group designs high-quality functional materials by mapping the relationship between materials structures and their physical and chemical properties through a combined theoretical and experimental approach. We combine computational approaches in quantum mechanics, solid state physics and statistical mechanics, with selected experiments into a complimentary research strategy to investigate materials in the energy field. Applied areas of interest are in Li batteries, fuel cell electrodes, hydrogen storage, thermoelectrics and solar cell materials. On the fundamental side the group develops expertise in electronic structure, ab-initio thermodynamics of bulk and nano systems, diffusion, electron transport and structure prediction.

Recent progress in ab initio computations allows us to predict important materials properties. However, in the search for new materials an approach based on ab initio computation of enumerated candidates is usually too computationally intensive due too the huge search space to explore. The Ceder group is developing techniques based on data mining and machine learning to search this space of candidate materials in an efficient way using computed and/or experimental data.

BIOGRAPHICAL INFORMATION:

Gerbrand Ceder is the R.P. Simmons Professor of Materials Science and Engineering at the Massachusetts Institute of Technology (MIT). He received an engineering degree in metallurgy and applied materials science from the University of Leuven, Belgium (1988) and a PhD in materials science from the University of California at Berkeley (1991). Ceder then joined the faculty at MIT, where his research interests are in the field of computational modeling of material properties and the design of novel materials. Ceder holds seven U.S. patents and has published more than 230 scientific papers in the fields of alloy theory, oxide phase stability, high-temperature superconductors, and Li battery materials. His most recent scientific achievement has been the development of materials for ultrafast battery charging. Ceder has received the MRS Medal for Outstanding Research, the Battery Research Award from the Electrochemical Society, a CAREER Award from the National Science Foundation, and the Robert Lansing Hardy Award from the Metals, Minerals and Materials Society for "exceptional promise for a successful career." He also has received three awards from the graduate students at MIT for best teaching.