- Number 450 |
- October 19, 2015
Brookhaven hosts one of three new Centers for Computational Materials Sciences
New initiative will help scientists characterize
and catalog
materials’ properties and develop
computational tools to
assess and predict
them to help foster the development
of
new technologies.
DOE's Brookhaven Lab will host a new center devoted to developing computational tools to advance materials science. With $12 Million in funding from DOE’s Office of Basic Energy Sciences over the next four years, this center will be led by Gabriel Kotliar of Rutgers University and Brookhaven, with additional partners from the University of Tennessee and Ames Laboratory, and make use of computing capabilities at three DOE Office of Science User Facilities—the National Energy Research Scientific Computing Center (NERSC) at DOE's Lawrence Berkeley National Laboratory, and the DOE Leadership Computing Facilities at Argonne and Oak Ridge National Laboratories.
The Brookhaven “Center for Computational Design of Functional Strongly Correlated Materials & Theoretical Spectroscopy” is one of three new efforts funded by DOE for computational materials science. The others are the “Midwest Integrated Center for Computational Materials,” based at Argonne, and the “Computational Synthesis of Materials Software Project with Validation on Layered Low Dimensional Functional Materials and Ultra-Fast X-Ray Laser Experiments,” led by University of Southern California with partners at Berkeley Lab, SLAC, and other institutions.
The mission of the Brookhaven/Rutgers-led team will be to develop next-generation methods and software to accurately describe electronic properties in complex strongly correlated materials—things like high-temperature superconductors and high-performance thermoelectrics, which can be used to convert heat into electricity—along with a database to help scientists predict targeted properties with energy-related applications.
"Strongly correlated materials pose an outstanding challenge in condensed matter science, as they fall outside the so-called 'Standard Model' of solid state physics," Kotliar said. "Developing tools to increase our understanding of these most interesting substances—ranging from battery materials to high-temperature superconductors and high-performance thermoelectrics—could result in the development of important new technologies."
In addition to developing computational tools, the Brookhaven team will conduct experiments to validate materials-specific predictions using the National Synchrotron Light Source II, a state-of-the-art light source that produces x-rays and other forms of light for assessing physical and chemical properties of materials at the nanometer scale.
All three projects are aimed at integrating theory and computation with experiment to provide the materials community with advanced tools and techniques, and are aligned with the federal Materials Genome Initiative, an effort to reduce the time it takes for laboratory-based discoveries to be deployed as new advanced materials, with the ultimate aim of revitalizing American manufacturing.
“Given the importance of materials to virtually all technologies, computational materials sciences is a critical area in which the United States needs to be competitive in the 21st century through global leadership in innovation," said a DOE press release announcing funding for the three projects.
More info on Brookhaven’s center: https://www.bnl.gov/newsroom/news.php?a=11777
The DOE announcement: http://science.energy.gov/bes/funding-opportunities/closed-foas/computational-materials-sciences-awards/.
Submitted by DOE’s Brookhaven National Laboratory
