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Better Alloys with Quantum Design

Travis E. Jones, Mark E. Eberhart, Scott Imlay, Craig Mackey, and Greg B. Olson
Phys. Rev. Lett. 109, 125506 – Published 20 September 2012
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Abstract

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.

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  • Received 12 July 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.125506

© 2012 American Physical Society

Synopsis

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Beyond Shake and Bake

Published 20 September 2012

Quantum calculations are a valuable predictive tool for designing better alloys.

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Authors & Affiliations

Travis E. Jones1,2, Mark E. Eberhart1,*, Scott Imlay1,3, Craig Mackey1,3, and Greg B. Olson4

  • 1Molecular Theory Group, Colorado School of Mines, Golden, Colorado 80401, USA
  • 2School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia
  • 3Tecplot, Inc., Bellevue, Washington 98015, USA
  • 4Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

  • *meberhar@mines.edu

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Issue

Vol. 109, Iss. 12 — 21 September 2012

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