Featured Research

from universities, journals, and other organizations

Supercomputers join search for 'cheapium': Brute force computing used to find new materials

Date:
January 3, 2014
Source:
Duke University
Summary:
Researchers use brute force supercomputing to identify dozens of platinum-group alloys that were previously unknown to science but could prove beneficial in a wide range of applications.

In the search for cheaper materials that mimic their purer, more expensive counterparts, researchers are abandoning hunches and intuition for theoretical models and pure computing power.

In a new study, researchers from Duke University's Pratt School of Engineering used computational methods to identify dozens of platinum-group alloys that were previously unknown to science but could prove beneficial in a wide range of applications.

Platinum is used to transform toxic fumes leaving a car's engine into more benign gasses, to produce high octane gasoline, plastics and synthetic rubbers, and to fight the spread of cancerous tumors. But as anyone who has ever shopped for an engagement ring knows, platinum ain't cheap.

If just one of the compounds identified in the new study is comparable in performance but easier on the wallet, it would be a boon to many industries worldwide as well as the environment.

"We're looking at the properties of 'expensium' and trying to develop 'cheapium,'" said Stefano Curtarolo, director of Duke's Center for Materials Genomics. "We're trying to automate the discovery of new materials and use our system to go further faster."

The research is part of the Materials Genome Initiative launched by President Barack Obama in 2011. The initiative's goal is to support centers, groups and researchers in accelerating the pace of discovery and deployment of advanced material systems crucial to achieving global competitiveness in the 21st century. The study appears in the Dec. 30 edition of the American Physical Society journal Physics and is highlighted in a Viewpoint article in the same issue.

The identification of the new platinum-group compounds hinges on databases and algorithms that Curtarolo and his group have spent years developing. Using theories about how atoms interact to model chemical structures from the ground up, Curtarolo and his group screened thousands of potential materials for high probabilities of stability. After nearly 40,000 calculations, the results identified 37 new binary alloys in the platinum-group metals, which include osmium, iridium ruthenium, rhodium, platinum and palladium.

These metals are prized for their catalytic properties, resistance to chemical corrosion and performance in high-temperature environments, among other properties. Commercial applications for the group include electrical components, corrosion-resistance apparatus, fuel cells, chemotherapy and dentistry. And because of their worldwide scarcity, each metal fetches a premium price.

Now it is up to experimentalists to produce these new materials and discover their physical properties. Previous studies have shown that Curtarolo's methods are highly accurate in generating recipes for new, stable compounds, but they don't provide much information about their behaviors.

"The compounds that we find are almost always possible to create," said Curtarolo. "However, we don't always know if they are useful. In other words, there are plenty of needles in the haystack; a few of those needles are gold, but most are worthless iron."

In addition to identifying unknown alloys, the study also provides detailed structural data on known materials. For example, there are indications that some may be structurally unstable at low temperatures. This isn't readily apparent because creating such materials is difficult, requiring high temperatures or pressures and very long equilibration processes.

"We hope providing a list of targets will help identify new compounds much faster and more cheaply," said Curtarolo. "Physically going through these potential combinations just to find the targets would take 200 to 300 graduate students five years. As it is, characterizing the targets we identified should keep the experimentalists busy for 20."

This research was supported by the DOD-ONR (Grants No. N00014-13-1-0635, No. N00014-11-1 0136, and No. N00014-09-1-0921) and the NSF (Grant No. DMR-0908753).


Story Source:

The above story is based on materials provided by Duke University. The original article was written by Ken Kingery. Note: Materials may be edited for content and length.


Journal Reference:

  1. Hart, G.L.W., Curtarolo, S., Massalski, T.B., and Levy, O. Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach. Physics, 2013 DOI: 10.1103/PhysRevX.3.041035

Cite This Page:

Duke University. "Supercomputers join search for 'cheapium': Brute force computing used to find new materials." ScienceDaily. ScienceDaily, 3 January 2014. <www.sciencedaily.com/releases/2014/01/140103204430.htm>.
Duke University. (2014, January 3). Supercomputers join search for 'cheapium': Brute force computing used to find new materials. ScienceDaily. Retrieved October 1, 2014 from www.sciencedaily.com/releases/2014/01/140103204430.htm
Duke University. "Supercomputers join search for 'cheapium': Brute force computing used to find new materials." ScienceDaily. www.sciencedaily.com/releases/2014/01/140103204430.htm (accessed October 1, 2014).

Share This



More Matter & Energy News

Wednesday, October 1, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

US Police Put Body Cameras to the Test

US Police Put Body Cameras to the Test

AFP (Oct. 1, 2014) Police body cameras are gradually being rolled out across the US, with interest surging after the fatal police shooting in August of an unarmed black teenager. Duration: 02:18 Video provided by AFP
Powered by NewsLook.com
Argentina's Tax Evaders Detected, Hunted Down by Drones

Argentina's Tax Evaders Detected, Hunted Down by Drones

AFP (Sep. 30, 2014) Argentina doesn't only have Lionel Messi the footballer, it has now also acquired "Mesi" the drone system which monitors undeclared mansions, swimming pools and soy fields to curb tax evasion in the country. Duration: 01:18 Video provided by AFP
Powered by NewsLook.com
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

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