Researchers use brute force supercomputing to identify dozens of platinum-group alloys

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Posted January 6, 2014

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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. As a member of the platinum group of elements, as well as of the group 10 of the periodic table of elements, platinum is generally non-reactive. It exhibits a remarkable resistance to corrosion, even at high temperatures, and as such is considered a noble metal. Platinum is used in catalytic converters, laboratory equipment, electrical contacts and electrodes, platinum resistance thermometers, dentistry equipment, and jewelry. Because only a few hundred tonnes are produced annually, it is a scarce material, and is highly valuable and is a major precious metal commodity. 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 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.

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.

Their study is published in the December 30 edition of the American Physical Society journal Physics.

 

Top Image Credit : Wikipedia

 

 via http://www.binarycse.com

 



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