Singapore–MIT Alliance
Skip navigation
Skip navigation Skip main site navigation
Skip section subnavigation Skip breadcrumb trail
Go to main navigation


Materials Design with First Principles Computations and Application to Material for Energy Storage and Generation


Professor Gerbrand Ceder
Department of Materials Science and Engineering
Massachusetts Institute of Technology


Professor 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 modeling of material properties and the design of novel materials. He has published over 180 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. His current interests are in materials for energy generation and storage, including battery materials, hydrogen storage, thermoelectrics, and electrodes and electrolytes for fuel cells. He has received numerous awards among which 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 an award from the graduate students at MIT for best teaching and is a Fellow of the Singapore-MIT Alliance. As a faculty member at MIT he has been involved with distance education offering a course on Atomistic Modeling life over the internet to several sites in the world. He has worked with several U.S. and international materials companies to use modeling to design and optimize materials for high performance applications. Gerbrand Ceder is also a co-founder of Computational Modeling Consultants, which provides first principles materials modeling services to industry. He is currently head of the Theory and Modeling Division of the Institute for Soldier Nano Technology at MIT and a group leader for the Research Program on High Performance Power Sources in the Center for Materials Science and Engineering. At MIT he serves on the Committee on Intellectual Property and on MIT's Presidential Council on Energy.


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. This has opened up the exciting possibility of performing materials research in silico. Using some examples from computer-aided materials design on materials for rechargeable Li batteries and hydrogen storage, 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. Many of the key properties of electrode materials for rechargeable batteries can be directly computed from quantum mechanics making it possible to virtually design materials.

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, high throughput studies can be used to predict the structure of materials.


Time Details   Speaker
01:30pm - 01:50pm Registration
01:50pm Guests to be seated
02:00pm - 02:05pm Introductions Professor CHOI Wee Kiong
Programme Chair, Singapore-MIT Alliance
02:05pm - 03:00pm Presentation Professor Gerbrand CEDER
Department of Materials Science and Engineering
Massachusetts Institute of Technology, Cambridge USA
Singapore-MIT Alliance
03:00pm - 03:30pm Q&A Session
03:30pm Closing Professor CHOI Wee Kiong

4 Engineering Drive 3
Singapore 117576

Tel: 6516 4787
Fax: 6775 2920
Email: smabox3@nus.edu.sg

| top of page |
Go to top of pageGo to main navigationGo to additional information