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

s 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."


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Contact: Ken Kingery
ken.kingery@duke.edu
919-660-8414
Duke University
Source:Eurekalert  

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