Materials Genome Initiative | August 5, 2013 Issue - Vol. 91 Issue 31 | Chemical & Engineering News
Volume 91 Issue 31 | pp. 25-27
Issue Date: August 5, 2013

Materials Genome Initiative

Federal program spotlights materials science, but plan for meeting its ambitious goal is still under development
Department: Government & Policy
News Channels: Materials SCENE
Keywords: Materials Genome Initiative, materials science
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MATERIALS MODELING
Merging improved computer models, like this simulation of a glass polymer melt, with experimentation is one of the core principles of the Materials Genome Initiative.
Credit: NIST
A computer-generated image of chains of multicolored balls floating in a cubic space with a large quantity of smaller ball-and-stick fragments.
 
MATERIALS MODELING
Merging improved computer models, like this simulation of a glass polymer melt, with experimentation is one of the core principles of the Materials Genome Initiative.
Credit: NIST

In June 2011, the White House set out an audacious goal for materials science: Cut in half the time it takes to get a newly designed material from the lab to the marketplace. Even the program’s name—the Materials Genome Initiative (MGI), inspired by the massive Human Genome Project—was chosen to reflect that broad ambition.

Like its namesake, MGI is predicated on the need to understand the essential components of materials: what they are, how they function, how they interact with each other. From that knowledge, scientists will be able to deftly design and create materials tailored for specific uses.

The idea of MGI is to change the way materials research is done by blending computer modeling, experimentation, and data in a way that has only recently become possible. Although strategic planning for MGI has just gotten under way, this blended approach, program leaders say, will help reduce the 10 to 20 years it currently takes to move a new material from the lab to use in a product, lower R&D costs, and increase the number of new materials available to industry.

“It takes 20 years to get new materials postdiscovery to market. That is the big grand challenge we wanted to resolve,” says Cyrus Wadia, assistant director for clean energy and materials R&D in the White House Office of Science & Technology Policy (OSTP), which coordinates MGI.

The initiative’s focus is on creating tools that can be used to bring this new brand of materials science research to federal agencies, as well as to academia and industry. “We saw that the community was interested and ripe for broader access to and sharing of information,” Wadia says.

The model-driven approach of MGI requires large amounts of data on materials—and tools to analyze those data on a large scale—as a starting point. To help move MGI forward, the eight federal agencies involved invested a total of $63 million in related materials R&D in fiscal 2012. The total investment in 2013 is not yet available, but President Barack Obama has requested $100 million for MGI for 2014, which, if funded, would represent a 59% increase from 2012.

As the Obama Administration celebrated MGI’s two-year anniversary earlier this summer, it highlighted new efforts from government, academia, and industry to bring this big data approach to materials. These include materials research centers in government and academia, software tools to better predict materials behavior, and the sharing of data on thousands of materials.

Perhaps the most important thing to come out of the program so far is the spotlight MGI has shone on materials science.

“It is so cool. The President of the U.S. has said three sentences about materials science. When is that going to happen?” says Julie A. Christodoulou, director of the naval materials science and technology division at the Office of Naval Research, referring to remarks made by Obama when the project was announced in 2011.

MGI is still in its planning phase, however. It began a strategic planning process earlier this year. Some in the community are wondering whether MGI will be able to take advantage of the momentum it has created.

“I worry that we are not going to have this opportunity forever,” says Warren Hunt, chief technical officer at the consulting firm Nexight Group. Hunt has worked in the materials realm for decades, including as executive director of the Minerals, Metals & Materials Society. “We need to capture the enthusiasm and get moving in a directed way. While we wait for a strategic plan, we have a lot of disconnected activity.”

If MGI can move quickly, Hunt says, the possibilities for the materials science community are exciting. “MGI has really helped give us the opportunity to gain respect.”

For decades, most firms haven’t thought about materials science as a dynamic design tool to improve products, Hunt explains. “Materials used to be considered a stationary handbook, where you select one and pull it out,” he says. “Product design was occurring so quickly that materials research couldn’t keep up.” But MGI could help change that dynamic.

Another problem with industry using materials research is that only large companies with major research divisions and deep pockets could afford to delve in. As a result, most of the research has been done in universities and federal research labs.

Each new material is designed through a lengthy series of iterative experiments. Scientists design a material, create it in the lab, and then test it to make sure it has the properties they want. If it doesn’t, they tweak it and start again, explains Christodoulou, who is on MGI’s organizing committee.

But more sophisticated modeling and the availability of big data in the past five years have made a new scenario possible.

“The goal of MGI is really to convert from a design-test-build model to try to make a more integrated approach,” says Laurie E. Locascio, director of the Material Measurement Laboratory at the National Institute of Standards & Technology (NIST) and a cochair of the MGI organizing committee. “You have done the studies before you build the structure.”

And it works, Christodoulou says. The Defense Advanced Research Projects Agency ran two parallel experiments in the early 2000s to design a new turbine engine disk, one using the traditional approach and another doing more of the design and experimentation with computer models. The result was a lighter, stronger, turbine engine disk using the computer-based approach. And the group was able to reduce the design time by 50%, Christodoulou says.

Many federal labs were making that same leap to more integrated computer models around the same time, so in 2010 OSTP decided to jump in with conversations about how to harness this change, Wadia explains. The Administration was especially keen on making modeling tools and data sets, as well as newly designed materials, available to industry as part of its larger emphasis on advanced manufacturing.

The result was the start-up of MGI and an accompanying report that lays out its goals to cut development time and expense by mixing models, experimentation, and data.

“What MGI has really done for us and for all materials programs is to try to integrate computational analysis more directly into materials discovery,” Locascio explains.

Alán Aspuru-Guzik, a theoretical chemistry professor at Harvard University, has been using this research approach for years in his work to develop materials for energy conservation. He says MGI has made it easier to get funding for materials research. “It provides structure. It provides a community,” he says.

What’s new about MGI’s ideas is not the use of modeling itself but the scale to which it is applied, he says. Materials scientists are already using models that can examine two or three materials. But what newer models could allow for is the examination of thousands of molecules at once to help researchers zero in on the perfect material for a specific task.

“It doesn’t make sense to calculate one molecule at a time. That is the essence of the materials genome to me,” Aspuru-Guzik explains.

Materials Genome Initiative At A Glance

◾ Launched: June 2011

◾ Main goals: Cut in half the time it takes a material to get from the lab into a product, reduce development costs

◾ Participants: Departments of Commerce, Defense, Energy, Health & Human Services, and the Interior; Environmental Protection Agency; National Aeronautics & Space Administration; and National Science Foundation

◾ Fiscal 2012 federal investment: $63 milliona

◾ Status: Interagency strategic planning process under way

a Federal investment for fiscal 2013 is not yet known.

But there is a long way to go. “We have models now, but they are the first generation of models, like the first time a computer plays chess,” he says. “As newer generations of models evolve, they will learn how to recognize different properties in materials. This is new, and that is why it is hard.”

The models won’t replace extensive work in the lab, however. “The idea isn’t to eliminate experiments altogether. You choose them more carefully, and you don’t do as many as you would be required to do otherwise,” Christodoulou says.

Further, better computing is starting to take into account that materials aren’t homogeneous and use that characteristic as a design tool, she says. “You’re actually embracing the complexity and using it as a variable. That is when things really get exciting.”

Obtaining the data to inform computational models is a big and potentially complicated part of this effort, Nexight’s Hunt says. Many models will require experimental data to run, but a lot of the data either don’t exist yet or are privately held. The White House is working with governmental agencies to develop open-access policies that could make data generated from federally funded research public, which would help this situation.

As part of the MGI effort, Aspuru-Guzik’s lab recently released a database with 2.3 million materials that could be used in solar cells. He agrees that open access to data is important but notes that some data sets will never be available because companies, including those he works with, will want to keep some secrets.

NIST has aligned many of its new MGI projects around the area of big data—how to share data, how to organize repositories, how to link current repositories to make data easier to find, Locascio says. The agency is hoping to provide infrastructural work that can help with data sharing across the community.

Such data-sharing efforts will become part of MGI’s strategic plan. Several agencies participated in a grand challenges workshop in June designed to bring together government officials and business and academic leaders. A second gathering is being planned for November. “We want to find sector-specific problems that the materials genome could address,” Locascio says.

MGI has already been helping agencies understand each other. “It has been a phenomenal experience that has given us a great awareness of other people’s portfolios,” Locascio says. “It has affected how we coordinate among agencies.”

Hunt hopes the benefits of MGI reach beyond federal agencies and big companies, because most of the firms that use materials don’t have their own research resources. They are going to need easy-to-use materials design tools, similar to computer-aided design tools used to model new products.

If this approach can become widely used, “the scale of benefit that we could get is enormous,” he says. MGI needs to include not just the biggest companies “but the subcontractors and the sub-subcontractors. Those who build robotic arms and beer cans. Everybody.”

Although MGI is currently driven by federal agencies, Hunt would like to see it become broader. The critical point will be, Hunt says, when this switches over from an agency-driven research project to one that has sustainability because businesses step up.

 
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