Using supercomputers to calculate the properties of all known materials based on first-principles quantum-mechanical frameworks, the Materials Project has attracted more than 10,000 users since it was launched in 2011. The Project aims to take the guesswork out of finding the best material for a job — be it a new battery electrode or a lightweight spacecraft body — by making the characteristics of every inorganic compound available to any interested scientist. With more than 58,244 compounds, the once small, experimental project has grown to become what is likely the largest and, arguably, the most sophisticated open materials database yet fielded. The Project’s ultimate goal is to cut in half the amount of time it typically takes to bring new materials to market, which is currently about 18 years.
An open, Web-hosted service, the Materials Project was cofounded by Dr. Kristin Persson of Lawrence Berkeley National Laboratory (Berkeley Lab)’s Environmental Energy Technologies Division (EETD) and Professor Gerbrand Ceder, R. P. Simmons Professor of Materials Science and Engineering at Massachusetts Institute of Technology (MIT). Persson brought the project with her from MIT where, as a post-doctoral researcher, she launched it with Ceder.
The researchers first started out by building up a database containing results of thousands of quantum mechanical calculations. Scientists use these results to screen compounds for specific characteristics, like electronic conductivity, density, hardness or shininess. The Project also provides an HTTP REST application programming interface (API) that makes it possible to programmatically interact with the project’s database directly. Using the API, researchers can run their own analyses directly on the data — an extremely powerful tool for collaboration with other projects that would like access to Materials Project data.
Using the National Energy Research Scientific Computing Center (NERSC) Science Gateway, which hosts the Materials Project, researchers are able to peruse compounds, access applications to explore and visualize materials using an interactive, Web-based interface, as well as submit new calculations to NERSC computers. Experimental research can then be targeted to the most promising compounds from computational data sets, and researchers can data mine scientific trends in materials properties.
Computational materials science is currently powerful enough to predict many properties of materials before they are ever synthesized in the lab. By scaling materials computations over supercomputing clusters, Materials Project scientists have predicted several new battery materials, which were made and tested in the lab. Recently, Project researchers also identified new transparent conducting oxides and thermoelectric materials using this approach.
World’s largest database of elastic properties
Earlier this year, scientists at Berkeley Lab published the world’s largest set of data on the complete elastic properties of inorganic compounds, increasing by an order of magnitude the number of compounds for which such data exists. This new data set is expected to be a boon to materials scientists working on developing new materials where mechanical properties are important, such as for hard coatings, or stiff materials for cars and airplanes.
While there was previously published experimental data for approximately a few hundred inorganic compounds, Berkeley Lab scientists used the infrastructure of the Materials Project to calculate the complete elastic properties for 1,181 inorganic compounds, with more being added weekly.
Their research was published March 17, 2015, in the open-access Nature Publishing Group journal Scientific Data, in a paper titled, “Charting the complete elastic properties of inorganic crystalline compounds.” The paper reports that the calculated elastic constants “show an excellent correlation with experimental values.”
A better battery
To reduce the United States’ reliance on foreign oil and lower consumer energy costs, the Department of Energy (DOE) brought together five national laboratories, five universities and four private firms to revolutionize next-generation battery performance. This collaboration — dubbed the Joint Center for Energy Storage Research (JCESR) — is receiving $120 million over five years to establish a new Batteries and Energy Storage Hub led by Argonne National Laboratory (ANL) in Illinois. Berkeley Lab is a major contributor to this collaboration and is leading the computational modeling effort.
“Until recently, the field of developing new materials for advanced batteries has primarily been based on intuition and guesswork. From the laboratory to commercial application, this approach can take about 15 to 18 years,” says Persson, who leads JCESR’s computational modeling effort. “Our goal is to use computational modeling to reduce this time by an order of magnitude, which could accelerate energy savings and make industry more competitive.”
JCESR is leveraging the computational resources, tools and expertise at NERSC to predict the properties of electrolytes — liquid solutions that conduct ions between battery plates and aid in energy storage. Collaborators are able to combine their resources with the existing Materials Project to get a complete scope of battery components. Together, these resources allow researchers to employ a systematic and predictive approach to battery design.
“The Materials Project’s success in assisting researchers predict the properties of new compounds helped us make a strong case for the Batteries and Energy Storage Hub,” says Persson. “We are extremely grateful for NERSC support, because the Materials Project would not have come this far without it.”
The Project collaborated with Intermolecular to enhance the tool’s modeling capabilities and, thus, accelerate the speed of new material development by tenfold or more over conventional approaches.
“The contribution of experimental data from Intermolecular represents an important step forward for the Materials Project in its utility and service to the broader materials research community. We believe this is a win-win for both industry and science,” said Don DePaolo, Associate Laboratory Director for Energy Sciences at Berkeley Lab.
“We begin every materials discovery project with a comparison to existing data before we venture into the space of undiscovered compounds. This is the first effort to integrate private sector experimental data into the Materials Project, and could form the basis of a general methodology for integrating experimental data inputs from a wide-range of scientific and industrial sources,” Persson explained.
She noted that having experimental data in the Materials Project can help in two ways. First, researchers use the data to refine their methodologies if they find their predicted values are off. Secondly, the experimental data may be displayed side-by-side with the predicted values. “It builds confidence in our predictive models for our users if they can see the values agree,” she said.
The Materials Project is funded by the DOE’s Office of Science, Batteries for Advanced Transportation Technologies (BATT) and a Laboratory Directed Research and Development grant from Berkeley Lab. Disseminated science is supported by DOE, NSF, Gillette, Umicore, Bosch and BATT. The project’s Advisory Board includes Mattias Scheffler, Fritz Haber Institute; Nicola Marzari, EPFL; Brent Fultz, Caltech; Dane Morgan, UW-Madison; and Antony Williams, Royal Society of Chemistry.
The NERSC serves as the project’s computing and data engine, providing the software and hardware infrastructure for the Web gateway and databases that serve up project data. In addition to supporting calculations on supercomputers, the NERSC division maintains cluster nodes purchased by and dedicated solely to the Materials Project. Energy Sciences Network (ESnet) connectivity enables access to the NERSC science gateways, and serves as the platform to access data resources at NERSC.
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