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National Lab, MIT Launch Materials Discovery Database

Kristin Persson, Materials Project co-founder (Roy Kaltschmidt/Lawrence Berkeley National Lab)

Kristin Persson, Materials Project co-founder (Roy Kaltschmidt/Lawrence Berkeley National Lab)

Researchers at Lawrence Berkeley National Laboratory and Massachusetts Institute of Technology (MIT) have developed a database to accelerate discovery and development of new materials in critical technologies. The Department of Energy database, part of an initiative called the Materials Project, will be available to scientists and engineers at universities, national laboratories, and private industry.

Parts of cell phones, wind turbines, solar panels, and various military technologies depend on some 14 elements deemed “critical materials,” which include nine rare earth elements.  About 90 percent of those materials are imported from China, which generates concerns about potential supply shortages and disruptions.

The Materials Project will make it possible for researchers to harness supercomputers to examine properties of inorganic compounds, including their stability, voltage, capacity, and oxidation state, which had previously not been possible. The results are then organized into a database that already contains the properties of more than 15,000 inorganic compounds. Hundreds more compounds are expected to be added every day.

This approach to materials research uses genomics as an analog — in fact, the name of the initiative was previously the Materials Genome. The public version of the database has several built-in applications to get users started. One app, the Li-On Battery Explorer, finds candidate materials for lithium-ion batteries, used in electronic devices as well as electric cars.

Another app, the Structure Predictor (free registration required) employs data-mined knowledge of experimental crystal data to generate potential new compounds. Users identify elements from an interactive periodic table, select one or more oxidation states, and set a trade-off threshold between number of results and quality. Because of the heavy-duty computing power needed to conduct the analysis, the Structure Predictor app can take an extended time, but the system can send the results by e-mail to the user.

The Materials Project makes use of supercomputers at the Department of Energy’s National Energy Research Scientific Computing Center, as well as other systems resources at Berkeley National Lab, also a division of Department of Energy, and University of Kentucky.

The goal of the Materials Project is to significantly reduce the time needed from discovery to deployment of critical materials. “Materials innovation today is largely done by intuition, which is based on the experience of single investigators,” says project co-founder Kristin Persson (pictured at top). “The lack of comprehensive knowledge of materials, organized for easy analysis and rational design, is one of the foremost reasons for the long process time in materials discovery.”

Read more: Lab Develops Automated DNA Construction Software

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