News tagged with crystal structure prediction

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Keeping hydrogen from cracking metals

Metal alloys such as steel and zirconium that are used in pipes for nuclear reactors and oil fields naturally acquire a protective oxide or sulfide layer. But hydrogen penetration can lead to their breakdown ...

Oct 28, 2014
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Towards controlled dislocations

Crystallographic defects or irregularities (known as dislocations) are often found within crystalline materials. Two main types of dislocation exist: edge and screw type. However, dislocations found in real ...

Oct 20, 2014
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Surface properties command attention

Whether working on preventing corrosion for undersea oil fields and nuclear power plants, or for producing electricity from fuel cells or oxygen from electrolyzers for travel to Mars, associate professor ...

Oct 17, 2014
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List of search results for crystal structure prediction