Image: Massachusetts Institute of Technology |
Thanks
to a new online toolkit developed at the Massachusetts Institute of Technology
(MIT) and Lawrence Berkeley National Laboratory, any researcher who needs to
find a material with specific properties—whether it’s to build a better
mousetrap or a better battery—will now be able to do so far more easily than
ever before.
Using
a Website called the Materials Project, it’s now possible to explore an
ever-growing database of more than 18,000 chemical compounds. The site’s tools
can quickly predict how two compounds will react with one another, what that
composite’s molecular structure will be, and how stable it would be at different
temperatures and pressures.
The
project is a direct outgrowth of MIT’s Materials Genome Project, initiated in
2006 by Gerbrand Ceder, the Richard P. Simmons (1953) Professor of Materials
Science and Engineering. The idea, he says, is that the site “would become the
Google of material properties,” making available data previously scattered in
many different places, most of them not even searchable.
For
example, it used to require months of work—consulting tables of data,
performing calculations, and carrying out precise laboratory tests—to create a
single phase diagram showing when compounds incorporating several different
elements would be solid, liquid, or gas. Now, such a diagram can be generated
in a matter of minutes, Ceder says.
The
new tool could revolutionize product development in fields from energy to
electronics to biochemistry, its developers say, much as search engines have
transformed the ability to search for arcane bits of knowledge. U.S. Secretary
of Energy Steven Chu said in a press release announcing the Materials Project’s
launch that it could “drive discoveries that not only help power clean energy,
but are also used in common consumer products.” This accelerated process, Chu added, could “potentially create new domestic
industries.”
The
Materials Project is much more than a database of known information, Ceder
says: The tool computes many materials’ properties in real time, upon request,
using the vast supercomputing capacity of the Lawrence Berkeley Laboratory. “We
still don’t know most of the properties of most materials,” he says, but adds
that in many cases these can be derived from known formulas and principles.
Already,
more than 500 researchers from universities, research laboratories, and
companies have used the new system to seek new materials for lithium-ion
batteries; photovoltaic cells; and new lightweight alloys for use in cars,
trucks, and airplanes. The Materials Project is available for use by anyone,
although users must register (free of charge) in order to spend more than a few
minutes, or to use the most advanced features.
There
are about 100,000 known inorganic compounds, Ceder says; using the
computational tools incorporated into this project, “it is now within reach to
calculate properties over the whole known universe of compounds.” He adds that
this achievement makes possible, for the first time, the development of an
exhaustive database of material properties derived from the fundamental
equations of basic physics.
“This
is what the field [of materials science] has been working on for 30 years,”
Ceder says. Starting in the 1980s, “people started to develop predictive models
that were more than accurate enough to make decisions on. You can predict
voltage, stability, mobility of ions” and many other properties, he says, although
other properties “are still challenging” to predict this way.
The
tools could also make a big difference in education, Ceder says: When
professors set up experiments to help students learn specific principles, “it
used to be that we had to pick easy examples” with known outcomes, he says.
Now, it’s possible to set much more challenging exercises.
“Lack
of information was a real problem in materials science,” Ceder says. When a
company needed to come up with a new material for a battery or a building or a
consumer product, in many cases this required starting from scratch, because
even information about materials that had already been studied was so hard to
locate. “I really do think this will transform the way people do materials
research,” Ceder says.
As
Chu stressed in a Nov. 30 talk at MIT, the development of new
materials for clean energy, transportation, electronics, and other fields could
be the key to revitalizing the American manufacturing industry and giving the nation
a new competitive edge.
Mark
Obrovac, an associate professor of chemistry and physics at Dalhousie University
in Nova Scotia,
says, “The Materials Project has made complex computational techniques
available to materials researchers at a click of a mouse. This is a major
innovation in materials science, enabling researchers to rapidly predict the
structure and properties of materials before they make them, and even of
materials that cannot be made. This can significantly accelerate materials
development in many important areas, including advanced batteries, microelectronics
and telecommunications.”
Vincent
Chevrier, a product development engineer at 3M Co. who has been using the
system for several months, says, “I think it’s a tool that’s immensely valuable
to almost anybody interested in materials development,” and adds that it “will
have a broad impact on a wide spectrum of industries. There are things I simply
would not have been able to do without this tool.”
“I
don’t think we’re going to be manufacturing the old things,” Ceder says. “We
have to be constantly innovating. If we could do more rapid materials
development, we could push things out into manufacturing much faster.” And now,
with the Materials Project, “people can go on [the website] and extract useful
data in five minutes.”
