New materials are crucial to building a clean
energy economy, but today the development cycle is too slow: around 18 years
from conception to commercialization. To speed up this process, a team of
researchers from the U.S. Department of Energy’s Lawrence Berkeley National
Laboratory (Berkeley Lab) and the Massachusetts Institute of Technology (MIT)
teamed up to develop a new tool, called the Materials Project,
which launches this month (November, 2011).
“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,” says 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 thermoelectrics, can be reliably predicted,” says 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,” says
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, 2011, 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, says Persson.
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.
A gateway
for science
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 Ceder’s team
at MIT,” says 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.”
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.
