"Our vision is for this tool to become a dynamic 'Google' of material properties, which continually grows and changes as more users come on board to analyze the results, verify against experiments and increase their knowledge", stated Kristin Persson, a Berkeley Lab chemist and one of the founding scientists behind the Materials Project. "So many scientists can benefit from this type of screening. Considering the demand for innovative clean energy technology we needed most of these materials yesterday."
The Materials Project employs an approach to materials science inspired by genomics. But rather than sequencing genomes, researchers are using supercomputers to characterize the properties of inorganic compounds, such as their stability, voltage, capacity, and oxidation state. The results are then organized into a database with a user-friendly, web interface that gives all researchers free and easy access and searching.
"First-principles calculations have reached the point of accuracy where many materials properties, relevant for photovoltaics, batteries and thermo-electrics, can be reliably predicted", stated Gerbrand Ceder, an MIT professor of materials science and engineering and founder of the Materials Project.
A better battery - one that is cheaper and has more power and energy while being safe - could finally make possible the dream of an electric vehicle reaching performance and cost parity with a gasoline-powered car. But beyond batteries, novel materials could transform a host of other industries, from food packaging to buildings. For example, the Materials Project is working with with several entities interested in making stronger, corrosion-resistant lightweight aluminum alloys, which could make possible lighter vehicles and airplanes.
"Materials innovation today is largely done by intuition, which is based on the experience of single investigators", stated Kristin Persson, who works in Berkeley Lab's Environmental Energy Technologies Division. "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."
President Obama has recognized the importance of advanced materials with his announcement in June of the Materials Genome Initiative "to double the speed with which we discover, develop, and manufacture new materials". Many of the concepts of that initiative were inspired by the Materials Project, Kristin Persson said.
"By accelerating the development of new materials, we can drive discoveries that not only help power clean energy, but also are used in common consumer products", stated Secretary of Energy Steven Chu. "This research tool will help the United States compete with other developers of new materials, and could potentially create new domestic industries."
Discovering new materials and strengthening the properties of existing materials are key to improving just about everything humans use - from buildings and highways to modern necessities. For example, advances in a group of materials called "critical materials" are more important to America's competitiveness than ever before - particularly in the clean energy field. Cell phones, wind turbines, solar panels and a variety of military technologies depend on these roughly fourteen elements (including nine "rare earth" elements). With about 90 percent coming from China, there are growing concerns about potential supply shortages and disruptions.
With the Materials Project, researchers can use supercomputers to characterize 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 gives all researchers at DOE's national labs free access.
With the help of supercomputers at the Department of Energy's National Energy Research Scientific Computing Center (NERSC), the Berkeley Lab Lawrencium cluster and systems at the University of Kentucky, the Materials Project database currently contains the structural and energetic properties of more than 15,000 inorganic compounds, and up to hundreds more are added every day. Researchers are continuously adding new properties to enable true rational design of new materials for a wide variety of applications.
To build the Materials Project web tool, the team approached computer systems engineers at NERSC who have extensive experience building web-based interfaces and technologies - called science gateways - that make it easier for scientists to access computational resources and share data with the rest of their community.
"The Materials Project represents the next generation of the original Materials Genome Project, developed by Gerbrand Ceder's team at MIT", stated Shreyas Cholia, a NERSC computer engineer who helped develop the Materials Project tool. "The core science team worked with developers from NERSC and Berkeley Lab's Computational Research Division to expand this tool into a more permanent, flexible and scalable data service built on top of rich modern web interfaces and state-of-the-art NoSQL database technology."
Already, scientists are using the tool to work with several companies interested in making stronger, corrosion-resistant lightweight aluminum alloys, which could make it possible to produce lighter weight vehicles and airplanes. Scientists have also already successfully applied this tool for prediction and discovery of materials used for clean energy technologies, including lithium ion batteries, hydrogen storage, thermo-electrics, electrodes for fuel cells, and photovoltaics.
The Materials Project, which will be hosted on NERSC's science gateway infrastructure, was developed with support from the Department of Energy and a Laboratory Directed Research and Development grant from Berkeley Lab.
In addition to Kristin Persson and Shreyas Cholia, other Berkeley Lab contributors to this project include Michael Kocher, Daniel Gunter, Annette Greiner, David Skinner and David Bailey. MIT collaborators include Gerbrand Ceder, Shyue-Ping Ong, Anubhav Jain, Geoffroy Hautier and Evgueni Chtykov.
The Materials Project can be found at www.materialsproject.org