MRS Bulletin

Technical Feature

Technical Feature

Opportunities and challenges for first-principles materials design and applications to Li battery materials

Gerbrand Ceder


The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.

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 degree 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. Currently, much of the focus of his work is on materials for energy generation and storage, including battery materials, hydrogen storage, thermoelectrics, electrodes for fuel cells, and photovoltaics. Ceder holds seven current or pending U.S. patents and has published more than 230 scientific papers in the fi elds 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 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 also has received three awards from the graduate students at MIT for best teaching. Ceder is the founder of Computational Modeling Consultants and Pellion Inc. Ceder can be reached via e-mail at