Better alloys with quantum design

Better alloys with quantum design

Alloy discovery and development is slowed by trial and error methods used to identify beneficial alloying elements. This fact has led to suggestions that integrating quantum theory and modeling with traditional experimental approaches might accelerate the pace of alloy discovery. We report here on o...

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Veröffentlicht in:Physical review letters 2012-09, Vol.109 (12), p.125506-125506, Article 125506
Hauptverfasser: Jones, Travis E, Eberhart, Mark E, Imlay, Scott, Mackey, Craig, Olson, Greg B
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container_issue 12
container_start_page 125506
container_title Physical review letters
container_volume 109
creator Jones, Travis E
Eberhart, Mark E
Imlay, Scott
Mackey, Craig
Olson, Greg B
description Alloy discovery and development is slowed by trial and error methods used to identify beneficial alloying elements. This fact has led to suggestions that integrating quantum theory and modeling with traditional experimental approaches might accelerate the pace of alloy discovery. We report here on one such effort, using advances in first principles computation along with an evolving theory that allows for the partitioning of charge density into chemically meaningful structures, alloying elements that improve the adhesive properties of interfaces common to high strength steels have been identified.
doi_str_mv 10.1103/PhysRevLett.109.125506
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title Better alloys with quantum design
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