Featured Research

from universities, journals, and other organizations

MIT Team Mines For New Materials With A Computer

Date:
November 18, 2003
Source:
Massachusetts Institute Of Technology
Summary:
A computational technique used to predict everything from books that a given customer might like to the function of an unknown protein is now being applied by MIT engineers and colleagues to the search for new materials.

CAMBRIDGE, Mass. -- A computational technique used to predict everything from books that a given customer might like to the function of an unknown protein is now being applied by MIT engineers and colleagues to the search for new materials.

The team's ultimate goal: a public online database that could aid the design of materials for almost any application, from nanostructure computer components to ultralight, high-strength alloys for airplanes.

The technique, known as data mining, uses statistics and correlations to search for patterns within a large data set. Those patterns can then be used to predict an unknown. "Amazon.com, for example, tracks a customer's past purchases, then uses data mining to suggest, based on those purchases, additional books the customer might like," said Dane Morgan, a research associate in the Department of Materials Science and Engineering (DMSE).

The technique also has applications in science. Applied to a protein database containing "essentially all the known data on protein structure," Morgan said, data mining "assists researchers in exploring the structure, properties and functions of other proteins."

Now Morgan and colleagues have shown that data mining can also make the search for new materials easier. They describe their work in a recent paper in Physical Review Letters.

Authors are Stefano Curtarolo (Ph.D. 2003); Morgan; Gerbrand Ceder, the R.P. Simmons Professor of Computational Materials Science; Kristin Persson, an MIT postdoctoral associate when the work was conducted; and John Rodgers of Toth Information Systems in Canada. Curtarolo, now an assistant professor at Duke University, wrote his thesis on the work and is continuing to develop it in collaboration with his MIT colleagues.

Throughout history, scientists have created new materials with novel characteristics by experimentation, essentially melting together existing materials, then painstakingly characterizing the structure of the resulting product. "The behavior of any material flows from its structure," Morgan noted.

With state-of-the-art computational techniques, or ab initio methods, engineers can now do "virtual" screenings of potential materials. A computer predicts what structure and properties a given mixture might have, based on fundamental equations of quantum mechanics. Ceder's Lab for Computational Materials Science specializes in ab initio calculations.

Even these virtual screenings, however, can be time-consuming and costly because "there are still so many possible structures for any given material that it's impractical for the computer to explore them all," Morgan said.

The new MIT technique "establishes patterns among the many thousands of different possible structures" for a given mixture of materials, he said. "These patterns can then be used to greatly reduce the number of structures the computer has to explore."

To date, the MIT team has tested the technique on a relatively small homegrown database. Recently, however, they received funding from the National Science Foundation to produce a public online database "that will allow the whole computational materials community to contribute calculated data," Morgan said.

The team is excited that the materials database will allow the "recycling" of data from past ab initio computer calculations and laboratory experiments. "Until now, researchers have made no formal use of their older calculations, simply starting again with each new material, thereby throwing away a huge amount of information," Curtarolo said.

"Just as recycling old cans allows one to avoid waste, the ability to recycle old calculated data will avoid wasted and useless calculations in the future. In addition, old calculations for already investigated systems might be used to predict properties of new systems.

"We believe this database and associated data-mining tools will become a standard tool for scientists studying new materials systems," Curtarolo concluded.

The Lab for Computational Materials Science is funded by the Department of Energy and the MIT Center for Materials Science and Engineering through the MRSEC program of the National Science Foundation. In addition, Hewlett-Packard recently donated a million-dollar supercomputer to the lab.


Story Source:

The above story is based on materials provided by Massachusetts Institute Of Technology. Note: Materials may be edited for content and length.


Cite This Page:

Massachusetts Institute Of Technology. "MIT Team Mines For New Materials With A Computer." ScienceDaily. ScienceDaily, 18 November 2003. <www.sciencedaily.com/releases/2003/11/031118072514.htm>.
Massachusetts Institute Of Technology. (2003, November 18). MIT Team Mines For New Materials With A Computer. ScienceDaily. Retrieved September 30, 2014 from www.sciencedaily.com/releases/2003/11/031118072514.htm
Massachusetts Institute Of Technology. "MIT Team Mines For New Materials With A Computer." ScienceDaily. www.sciencedaily.com/releases/2003/11/031118072514.htm (accessed September 30, 2014).

Share This



More Matter & Energy News

Tuesday, September 30, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Do Video Games Trump Brain Training For Cognitive Boosts?

Do Video Games Trump Brain Training For Cognitive Boosts?

Newsy (Sep. 29, 2014) More and more studies are showing positive benefits to playing video games, but the jury is still out on brain training programs. Video provided by Newsy
Powered by NewsLook.com
CERN Celebrates 60 Years of Science

CERN Celebrates 60 Years of Science

Reuters - Business Video Online (Sep. 29, 2014) CERN, the European Organisation for Nuclear Research, celebrates 60 years of bringing nations together through science. As Joanna Partridge reports from inside the famous science centre it's also planning to turn the Large Hadron Collider particle accelerator back on after an upgrade. Video provided by Reuters
Powered by NewsLook.com
This 'Invisibility Cloak' Is Simpler Than Most

This 'Invisibility Cloak' Is Simpler Than Most

Newsy (Sep. 28, 2014) Researchers from the University of Rochester have created a type of invisibility cloak with simple focal lenses. Video provided by Newsy
Powered by NewsLook.com
New Corvette Can Secretly Record Convos And Get You Arrested

New Corvette Can Secretly Record Convos And Get You Arrested

Newsy (Sep. 28, 2014) The 2015 Corvette features valet mode – which allows the owner to secretly record audio and video – but in many states that practice is illegal. Video provided by Newsy
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:

Strange & Offbeat Stories


Space & Time

Matter & Energy

Computers & Math

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins