Corporate Banner
Satellite Banner
Scientific Community
Become a Member | Sign in
Home>News>This Article

Computational Methods Identify New Alloys

Published: Monday, January 06, 2014
Last Updated: Monday, January 06, 2014
Bookmark and Share
Duke University researchers have used computational methods to identify dozens of previously unknown platinum-group alloys.

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.”

Further Information
Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 2,800+ scientific posters on ePosters
  • More than 4,000+ scientific videos on LabTube
  • 35 community eNewsletters

Sign In

Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.

Related Content

Cellular Stress Process Identified in Cardiovascular Disease
Combining the investigative tools of genetics, transcriptomics, epigenetics and metabolomics, a Duke Medicine research team has identified a new molecular pathway involved in heart attacks and death from heart disease.
Tuesday, November 10, 2015
Animals’ Genomic Buffers May Help Humans
Researchers at Duke University School of Medicine and Brigham and Women’s Hospital, Harvard Medical School have identified a mechanism that explains why some mutations can be disease-causing in one genome but benign in another.
Wednesday, July 01, 2015
New Gene Influences Apple or Pear Shape, Risk of Future Disease
Duke researchers have discovered that a gene called Plexin D1 controls both where fat is stored and how fat cells are shaped.
Tuesday, March 24, 2015
Bacterial Defense Mechanism Targets Duchenne Muscular Dystrophy
Gene therapy approach could treat 60 percent of Duchenne Muscular Dystrophy patients.
Friday, February 20, 2015
Gene Required for Recovery from Bacterial Infection Identified
Duke researchers have uncovered the genes that are normally activated during recovery from bacterial infection in the C. elegans worm. The finding could be key to new antibiotics and countering auto-immune disorders.
Monday, October 27, 2014
Cancer-Fighting Drugs Might Also Stop Malaria Early
A number of compounds have been identified which could be used to fight malaria.
Wednesday, August 27, 2014
Cancer’s Thirst For Copper Can Be Targeted
Drugs used to block copper absorption for a rare genetic condition may find an additional use as a treatment for certain types of cancer.
Thursday, April 10, 2014
Broad-Scale Genome Tinkering With Help of an RNA Guide
Duke researchers have devised a way to quickly and easily target and tinker with any gene in the human genome.
Monday, July 29, 2013
Recreating Natural Complex Gene Regulation
By reproducing in the laboratory the complex interactions that cause human genes to turn on inside cells, researchers have created a system they believe can benefit gene therapy research and the burgeoning field of synthetic biology.
Thursday, February 07, 2013
Duke Blue Light Controls Gene Expression
New approach could greatly improve ability of researchers and physicians to control gene expression.
Wednesday, October 03, 2012
Genetic 'Tag Team' Keeps Cells on Cycle
Researchers uncovered new evidence that a network of influential genes acts as a kind of genetic tag team to the cell cycle.
Thursday, May 08, 2008
Genomic Profiling of Lung Tumors Helps Doctors Choose most Effective Treatment
Determining the genetic profile of a particular lung tumor can help clinicians to decide about which chemotherapy treatment to try first.
Wednesday, October 03, 2007
Gene Regulation, not Just Genes, Sets Humans Apart
Duke researchers found variances in two major traits when they compared gene regulation in chimps, humans and rhesus macaques.
Monday, August 20, 2007
Genomic Analysis Uncovers new Targets for HIV Vaccine
Researchers have identified three gene variants in the DNA of 486 HIV infected people that appear to have helped some of the patients fight off the virus and delay the onset of full-blown AIDS.
Thursday, July 19, 2007
Duke University Selects Illumina's Infinium HumanHap550 BeadChip
University's Center for Human Genetics selects the BeadChip for landmark Autism study.
Thursday, October 05, 2006
Scientific News
Revolutionary Technologies Developed to Improve Outcomes for Lung Cancer Patients
Breath test to detect lung cancer brings oxygen directly to the wound.
Dementia Linked to Deficient DNA Repair
Mutant forms of breast cancer factor 1 (BRCA1) are associated with breast and ovarian cancers but according to new findings, in the brain the normal BRCA1 gene product may also be linked to Alzheimer’s disease.
New Gene Map Reveals Cancer’s Achilles’ Heel
Team of researchers switches off almost 18,000 genes
New Discovery Sheds Light on Disease Risk
Gaps between genes interact to influence the risk of acquiring disease.
Mathematical Model Helps Show How Zebrafish Get Their Stripes
The iconic yellow and blue stripes of zebrafish form dynamically as young fish develop and grow. A mathematical model developed by Brown University researchers helps to show how pigment cells interact to form the pattern.
Epigenome Influenced by Habitat and Lifestyle
Study on Pygmy hunter-gatherer populations and Bantu farmers in Central Africa shows that habitat and lifestyle can impact the epigenome.
Shining Light on Microbial Growth and Death Inside our Guts
Precise measurement of microbial populations in gastrointestinal tracts could be key to identifying novel therapies.
New Tech Vastly Improves CRISPR/Cas9 Accuracy
A new CRISPR/Cas9 technology developed by scientists at UMass Medical School is precise enough to surgically edit DNA at nearly any genomic location, while avoiding potentially harmful off-target changes typically seen in standard CRISPR gene editing techniques.
New Class of RNA Tumor Suppressors Identified
Two short, “housekeeping” RNA molecules block cancer growth by binding to an important cancer-associated protein called KRAS. More than a quarter of all human cancers are missing these RNAs.
Biologists Induce Flatworms to Grow Heads and Brains of Other Species
Findings shed light on role of a new kind of epigenetic signaling in evolution, could yield clues for understanding birth defects and regeneration.
Skyscraper Banner

SELECTBIO Market Reports
Go to LabTube
Go to eposters
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
2,800+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,000+ scientific videos