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The theme of the second session of the Brown University town meeting on the Materials Genome Initiative was “Materials for energy storage.” The speaker from industry was A123’s principal scientist, Antoni Gozdz, and MIT’s Gerbrand Ceder presented an academic perspective. Ceder was the first to coin the term “materials genome.” Yue Qi, research scientist from General Motors moderated the session. Credit: Brown University; YouTube.

At the end of March, Brown University held a town meeting, which they called “Industry/University Collaborations and the Materials Genome Initiative.” Just this week they uploaded videos of the sessions, which are linked below. The videos are in the range of 30-75 minutes.

The March 29 event was comprised of a plenary address, five topical sessions and a closing panel discussion. Each topical session featured a speaker from industry and one from academia. Each session also had a discussion leader, so presumably, this was intended to be an open conversation about the challenges and progress-to-date on genomic approaches to materials development.

In the opening remarks, Clyde Briant, vice president of research at Brown, says the idea for the conference grew out of a conversation he had with Cyrus Wadia last fall. Brown’s dean of the school of engineering, Larry Larson, succinctly put the MGI into context, saying, “Materials are at the heart of the modern industrial economy.”

Larson shared that meeting the speakers and talking with them, left him “struck by the real breadth of intellectual disciplines that forms the core of materials science,” and specifically mentioned chemistry, physics, energy storage and metallurgy. The five topical sessions reflected the diversity of disciplines that the MGI seeks to corral and the applications that will benefit. They were (with links to video):

• Data management and distribution
• Materials for energy storage
• Materials design for aerospace applications
• Materials design for biomedical applications
• Materials design for automotive applications

The theme of the panel discussion was “Program Agency Visions for the MGI” and was led by Cyrus Wadia from the White House’s OSTP. Panelists included Julie Christodoulou from the Office of Naval Research and Martin Dunn from the National Science Foundation.

Christodoulou was recently appointed a co-deputy chair of the interagency subcommittee, the National Science and Technology Council Subcommittee for the Materials Genome Initiative by the White House Office of Science and Technology Policy. According to an ONR press release, the other co-deputy chairs are Charles Ward from the Air Force Research Laboratory and Ian Robertson of the National Science Foundation. Wadia is the subcommittee’s chairman.

About half of the speakers gave Brown their slide decks, and they can be viewed through links here. I took a peek at Gerbrand Ceder’s presentation (pdf), and it provides a good overview of a genome approach to materials development and what the goals and capabilities of the approach are (or just watch the video above). Halfway through he leads his audience through the example of finding new cathode materials for Li-ion batteries, which he cleverly introduces as “Volta meets Schrödinger: Li-ion Batteries.”

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A recent article in The Economist says manufacturers are starting to see materials innovations as critical to developing game-changing products.

A recent article in article in The Economist takes a look ways certain manufacturers that depend on innovation have figured out that the best, cheapest and quickest results come from having materials scientists, design engineers and production engineers within spitting distance of each other. It used to be that these functions were separated, sometimes by large distances, perhaps even by countries. The article quotes Hamid Mughal, Rolls-Royce head of manufacturing engineering, saying, “Product technology is the key to survival, and manufacturing excellence provides one of the biggest opportunities in the future. … Incremental increases won’t do it.”

Companies are realizing that materials engineers need to be part of those teams. The article gives examples such as GE’s development of a “nickel-and-salt” battery for a hybrid locomotive engine application. Another example is the development of carbon fiber composites for fan blades, aircraft fuselages and wings and even race cars.

The article goes on to highlight a few products that are still in the prototype stages, like building blocks made from recycled PET and concrete bonding agents extracted from rice husks.

Back-peddling a little more, the article finds its way to university-level research, focusing on MIT. There, the author found interesting work on superhydrophobic coatings (Kripa Varanasi), genetic engineering of viruses to synthesize batteries (Angela Belcher) and computational discovery of new materials (Gerbrand Ceder, who first coined the term “materials genome”).

The article is clearly written by a non-scientist and is intended for non-scientists, too. But, it’s interesting to see how laymen translate our world into theirs.

The article appeared in the print April 21 issue, which had a series of articles on manufacturing and innovation.

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Screenshot of one of the Materials Project’s new tools based on a growing and dynamic database, the Lithium Battery Explorer. Credit: Materials Project.

Robert F. Service, one of Science magazine’s best writers, has finally written a lengthy piece (subscription req’d) on the Materials Genome Initiative, which contains a nice interview with MIT’s Gerbrand Ceder — who rightfully deserves a lot of credit for pushing this initiative and demonstrating how it could pay off in the form of rapid identification of new and advanced materials — plus interviews with other research groups about how they are using data and software techniques to narrow in on promising materials.

Everyone seems to agree that the tipping point came when computing power caught up with existing software and algorithms. Faster computing, in turn, opened up even more software and analytical approaches.

Service captures much of the excitement that Ceder has for MGI-type efforts. For example, Service writes this about Ceder’s own ideas and captures how advanced computing techniques right now can provide extreme acceleration to the research process;

[Faster computing speeds] opens the door to computing the properties of a wide range of materials that once seemed unapproachably complex, Ceder says. Among the more tractable problems should be advances in catalysts, battery materials, and thermoelectrics, which convert heat to electricity. And it should be relatively straightforward to make a big impact on materials research quickly. There are between 50,000 and 100,000 known inorganic compounds, depending on whose figures you believe, Ceder notes. Crunching the numbers for all the computable properties of a single known material—including crystal structure, stability, and ionic mobility—takes the equivalent of 1 day for a standard computer chip, known as a CPU. To make that calculation for all known inorganic compounds would take between 2 million and 3 million CPU hours, a job one of the most advanced supercomputers could carry out in just a day and a half. Examining a good swath of the possible unknown materials out there would still take only half a billion CPU hours, Ceder predicts. “That’s just a drop in the bucket” of the computing power available, Ceder says. “We don’t know most things about most materials,” he says. “Materials scientists are hungry for this data.” [emphasis added]

Ceder and the rest of the advocates for MGI-type work quickly acknowledge that hands-on lab work and actual materials preparation and testing will still be needed, but the whole idea is to whittle down the work to focus on what the calculations suggest will be the most promising materials.

But, Ceder warns that computational approaches work best when first-principles knowledge already exists. Using the example of the challenge of developing construction materials made of new lightweight, high-strength metal alloys, Service quotes Ceder as saying, “We don’t even know the underlying science of how these materials work. …So you’ve got to pick the right problems,”

Interestingly, Service reports that some researchers take a different slant and are pursuing computational methods that don’t depend on first principles knowledge. I don’t know if I can adequately provide a brief description here (Service writes about it at length), but, as I understand it, a researcher team led by Krishna Rajan, a computational materials scientist at Iowa State University, Ames, use a “machine-learning” system to narrow in on a promising set of materials. In particular, while working on developing improved piezoeletric materials, they built and leveraged a database of, according to Service “30 observations on different materials variables, such as bond distances between pairs of atoms in a would-be crystal, and the affinity of different elements for electrons.”

Rajan’s group simultaneously worked to identify and quantify how these different variables related to each other. They then use a special algorithm to match the relationships with the variables in the observations database. Eventually, they refined the set of observations and relationships and ended up with a set of design rules to find optimal piezo materials.

So, it’s nice to see some examples emerging of how advanced computational methods can accelerate materials research.

But, I think there is also a growing feeling (somewhat echoed in Ceder’s comments, above) that there may be an advantage to focusing MGI work, and that is where, in my opinion, one cannot overemphasize the importance of the work, begun this week, to identify the “Grand Challenges for Ceramics Materials Research.”

The MGI and the Grand Challenges initiatives start from different places. The former from the micro world of properties and data and the later from the macro view of societal and industrial priorities. However, both represent efforts to strategically prioritize and narrow in on the most promising work. The Grand Challenges aspect is necessary, ultimately, to get buy-in from funding agencies and industry. Industry — both manufacturers and users — needs to know what some of the deliverables are going to be, how much of the MGI work is going to involve pre-competitive research, where IP lines are going to be drawn, etc. Funding agencies need to know what makes the science new, uncharted territory, challenging.

I suspect, however, that both the MGI work and the Grand Challenges will go a bit slower than advocates hope. Based on my studies of similar efforts in the glass science and industry community aimed at developing a fundamental and universally available understanding of intrinsic glass strength and flaw development properties, joint focused work gets bogged down in frustrating, but important, details, such as membership roles, IP policies, funding mechanisms, roadmaps, etc. But, even with this group, progress is being made, and it is hoped, will be a template on how to focus on other breakthroughs. It also may mean that coalition-building skills may be as important (and, initially, maybe more important) as computational skills.

In the meantime, everyone needs to be aware of another potential roadblock to MGI-type initiatives. Who is capable of doing the work? For example, are science and engineering students being adequately trained to work in situations where advanced computing techniques are going to be the norm? Along these lines, several professional societies, including The Minerals, Metals & Materials Society, The American Ceramic Society and ASM International, along with the University Materials Council, co-sponsored a meeting a few weeks ago on the topic, “Equipping the Next Generation Workforce for Materials Innovation.”

As part of that meeting, a panel of industry representatives said changes needed to be made. According to a report from the meeting, “The industrial panelists thought that workforce development was critical to the success of MGI or ICME in the U.S. Their experiences suggested that it was hard to find U.S. graduates and even harder to find U.S. graduates in computational materials science. The education of such students requires governmental support of academia and partnering of academia with industry through internships, design projects etc. The problem is compounded by the fact that foreign nationals that come to the U.S. are often pushed out by immigration policies.”

So, the reality is that the MGI isn’t just one thing, but an effort with a lot of moving parts and gears that must mesh together. Good structural ideas have been sketched out, but now we have to figure out how to put it all together.

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Kristin Persson is one of the experts behind the Materials Project, the new computational tool aimed at taking the guesswork out of new materials discoveries. Credit: Roy Kaltschmidt, LBL.

Right after I wrote my first post on the availability of the new Materials Project computation-database-search toolkit, I belatedly learned that the National Energy Research Scientific Computing Center has also been playing a big role in the development and operations underlying the effort (along with MIT, Lawrence Berkeley National Lab and University of Kentucky are also partners).

In fact, NERSC’s participation was right under my nose, just not in plain sight. It turns out that the center is serving as the online host for the Materials Project, a role it has taken on as part of its mission to create gateways for various science communities. Here’s a brief description NERSC provides of the gateway concept

NERSC is helping build web interfaces to access [high performance] computers and storage systems. These gateways allow scientists to access data, perform computations and interact with NERSC resources using web-based interfaces and technologies. The goal is to make it easier for scientists to use NERSC while creating collaborative tools for sharing data with the rest of the scientific community.

NERSC engages with science teams interested in using these new services, assists with deployment, accepts feedback, and tries to recycle successful approaches into methods that other teams can use.

[…]

NERSC is providing scientific groups with the building blocks to create their own science gateways and web interfaces into NERSC. Many of these interfaces are built on top of existing grid and web technologies.

[…]

Science gateways can be configured to provide public unauthenticated access to data sets and services as well as authenticated access if needed. The following features are available to projects that wish to enable gateway access to their data through the web. Other features can be made available on request.

(It’s worth noting that materials science has been on the NERSC’s radar for some time and, according to this overview (pdf) of the NERSC, has been allocating the largest chunk of its “workload”—17 percent—to materials science since 2008.)

Kristin Persson, who works at the LBL and who is described as one of the founding scientists behind the Materials Project, repeats the Google analogy I mentioned yesterday. She says in a story on the NERSC website, “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. So many scientists can benefit from this type of screening. … Materials innovation today is largely done by intuition, which is based on the experience of single investigators. 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.”

In the same story, NERSC computer engineer Shreyas Cholia provides some of the history of the MP. Cholia says, “The Materials Project represents the next generation of the original Materials Genome Project, developed by [Gerbrand] Ceder’s team at MIT. 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. … At NERSC, we have a long history of engaging with science teams to create web-based tools that allow scientists to share and access data, perform computations and interact with NERSC systems using web-based technologies, so it was a perfect match.”

Also, for more details on Ceder’s thoughts about high-throughput computation, density functional theory and materials development, check out this 2010 presentation (pdf) he made at the Oak Ridge National Lab.

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The details on this are a little skimpy at this point, however the DOE caught my attention this afternoon when it announced that a “first-of-its-kind” online search tool for materials researchers is now available, especially because the agency is going as far as saying it will operate “like a ‘Google’ of materials properties.”

DOE is calling the new service the “Materials Project” and it is linked to the Materials Genome Initiative’s efforts to accelerate the research, development and deployment of new materials.

The new search tool is apparently the result of joint work between the Lawrence Berkeley National Lab and MIT.

The DOE news release says:

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. This database already contains the properties of more than 15,000 inorganic compounds, and hundreds of more compounds are added every day.

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, thermoelectrics, electrodes for fuel cells, and photovoltaics.

Now, despite what is said above, I suspect the DOE intends for this tool to be freely available to a group far broader than just researchers at DOE’s national labs.

Also, although its not specifically spelled out in the release, two things appear to be going here, both of which are related to a great pre-existing MIT project led by Gerbrand Ceder. (We’ve covered some of the work at Ceder’s lab in the past.)

Ceder’s project began as an effort to achieve high-throughput computational analysis of lithium-ion battery cathode materials, and in the course of this work he and his colleagues started using the term ”Materials Genome” well before the DOE and the White House began discussing (at least publicly) the broader MGI. However, in a nod to the MGI, the work Ceder initiated has been renamed to the “Materials Project.”

Yes, that would be the same Materials Project the DOE is referring to. Apparently, the original Materials Genome group developed a solid database and set of analytical tools that could be generically extended beyond the initial scope of the Li-ion battery research. (I would love to know if the broader purpose of the first group all along was to use the Li-ion work to test the genome concept, or whether it was an afterthought based on the success they experienced with the tools.)

Regardless, there have been several developments. For example, as noted above, the Materials Project now has the Berkeley Lab as a partner, and the MP blog also mentions the University of Kentucky as a partner.

Second, the blog reports, “The site has been completely redesigned with a new database infrastructure, with more accurate materials data than before.”

Finally, the Li-ion battery work continues, but has been partially broken out via a separate Li-ion Battery Explorer.

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