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Supercomputers join search for 'cheapium'
Date:1/3/2014

DURHAM, N.C. -- 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 thousand
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Contact: Ken Kingery
ken.kingery@duke.edu
919-660-8414
Duke University
Source:Eurekalert  

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