News

Abstract:

Advances in solid state physics and the availability of powerful computing technology have brought computational modeling to the point where some properties of materials can be predicted before they are ever synthesized.  In particular, first principles modeling, where one starts from the basic ideas of quantum mechanics and statistical mechanics,  requires little or no experimental input and is therefore particularly well suited for exploratory research and novel materials design.  Using some examples from computer-aided materials design on materials for rechargeable Li batteries,  I will illustrate the areas in which first principles methods are well suited to make impact.  In the field of battery materials, the direct integration of first principles computation with experimental research has now undoubtedly accelerated the pace and efficiency with which experiments on new materials can be performed.  I will show an example of how a Li battery material with higher energy density can be designed starting from basic physical insights obtained from first principles computations.

While materials modeling has mostly been used to study one material at a time, the availability of inexpensive off-the-shelf computing hardware make it possible to in parallel study a large number of materials and thereby look for those with optimal properties.  Such high throughput computation is the computational parallel to combinatorial experimenting, and is likely to change the way materials discovery is performed.  I will show how, for example,  data mining methods applied to high throughput studies can be used to predict the structure of materials.

Bio:

Gerbrand Ceder is the R.P. Simmons Professor of Materials Science and Engineering at the Massachusetts Institute of Technology.  He received an engineering degree in Metallurgy and Applied Materials Science from the University of Leuven, Belgium, in 1988, and a Ph.D. in Materials Science from the University of California at Berkeley in 1991 at which time he joined the MIT faculty.  Dr. Ceder’s research interests lie in computational modeling of material properties and the design of novel materials. Currently, much of the focus of his work is on materials for energy generation and storage, including battery materials, hydrogen storage, thermoelectrics, and electrodes and electrolytes for fuel cells.  He has published over 220 scientific papers in the fields of alloy theory, oxide phase stability, high-temperature superconductors, and Li-battery materials, and holds 5 current or pending U.S. patents.  He has received the Battery  Research Award from the Electrochemical Society, the 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 has also received three awards from the graduate students at MIT for best teaching.  As a faculty member at MIT he has been involved with distance education offering a course on Atomistic Modeling life over the internet.  He is currently a group leader for the Research Program on High Performance Power Sources in the Center for Materials Science and Engineering.  At MIT he has served on the Committee on Intellectual Property, on MIT's Presidential Council on Energy, and on various Computational Task Forces.  He is the founder of Computational Modeling Consultants.