Focus Session: Computational Materials Design - Property Optimization

Presentations

• Computational Design of Microstructures

  COFFEE_KLATCH · Invited

  March 22, 2011, 2:30 PM – March 22, 2011, 3:06 PM

  Authors

  • Long-Qing Chen

    • Department of Materials Science and Engineering, The Pennsylvania State University
    • Pennsylvania State University, University Park, Pennsylvania 16802, USA
    • Penn State University

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• Phase-field model and its numerical solution for coring and microstructure evolution studies in alloys

  ORAL

  March 22, 2011, 3:06 PM – March 22, 2011, 3:18 PM

  Authors

  • Patrice E.A. Turchi

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore National Laboratory, Livermore, USA

  • Patrice E.A. Turchi

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore National Laboratory, Livermore, USA

  • Milo R. Dorr

    • Lawrence Livermore National Laboratory

  • Michael E. Wickett

    • Lawrence Livermore National Laboratory

  • James F. Belak

    • Lawrence Livermore National Laboratory

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• High Temperature Thermal Conductivity from First Principles

  ORAL

  March 22, 2011, 3:18 PM – March 22, 2011, 3:30 PM

  Authors

  • Christian Carbogno

    • Materials Department, University of California Santa Barbara / Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Ramamurthy Ramprasad

    • University of Connecticut, Storrs / Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Matthias Scheffler

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
    • UCSB and Fritz-Haber-Institut, D-14195 Berlin

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• First Principles Studies of the Thermoelectric Figure of Merit of Zintl Compounds Ca$_{14}$AlSb$_{11-x}$As$_{x}$

  ORAL

  March 22, 2011, 3:30 PM – March 22, 2011, 3:42 PM

  Authors

  • Trinh Vo

    • Jet Propulsion Lab, CalTech

  • Paul von Allmen

    • Jet Propulsion Lab, CalTech

  • Jean-Pierre Fleurial

    • Jet Propulsion Lab, CalTech

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• First-principles model of absolute band shifts induced by (001) biaxial strain in group IIIA-VA semiconductors

  ORAL

  March 22, 2011, 3:42 PM – March 22, 2011, 3:54 PM

  Authors

  • Eugene Kadantsev

    • IMS NRC

  • Pawel Hawrylak

    • Institute for Microstructural Sciences, NRC Ottawa, Canada K1A 0R6
    • IMS NRC
    • NRC, Ottawa

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• Possible calcium centers for hydrogen storage applications: An accurate many-body study by AFQMC calculations with large basis sets

  ORAL

  March 22, 2011, 3:54 PM – March 22, 2011, 4:06 PM

  Authors

  • Wirawan Purwanto

    • College of William and Mary

  • Henry Krakauer

    • College of William and Mary

  • Shiwei Zhang

    • College of William and Mary

  • Yudistira Virgus

    • College of William and Mary

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• Theoretical modification of $WO_3$ for water splitting

  ORAL

  March 22, 2011, 4:06 PM – March 22, 2011, 4:18 PM

  Authors

  • Predrag Lazic

    • Massachusetts Institute Of Technology

  • Maria K. Chan

    • Massachusetts Institute Of Technology

  • Rickard Armiento

    • Massachusetts Institute of Technology
    • MIT
    • Massachusetts Institute Of Technology

  • Yabi Wu

    • Massachusetts Institute Of Technology

  • Gerbrand Ceder

    • Massachusetts Institute of Technology
    • Massachusetts Institute Of Technology

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• Ab initio investigations of complex oxides

  ORAL

  March 22, 2011, 4:18 PM – March 22, 2011, 4:30 PM

  Authors

  • Altynbek Murat

    • Missouri University of Science \& Technology

  • Julia E. Medvedeva

    • Missouri University of Science and Technology
    • Missouri University of Science \& Technology

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• Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AETiO2 Compounds

  ORAL

  March 22, 2011, 4:30 PM – March 22, 2011, 4:42 PM

  Authors

  • Xiaodong Wen

    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

  • Roald Hoffmann

    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

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• Rational Band Structure Engineering of TiO$_{2}$ for Photoelectrochemical Water Splitting

  ORAL

  March 22, 2011, 4:42 PM – March 22, 2011, 4:54 PM

  Authors

  • Su-Huai Wei

    • National Renewable Energy Lab

  • Wan-Jian Yin

    • National Renewable Energy Lab

  • Yanfa Yan

    • National Renewable Energy Lab

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• Structural and Electronic Properties of LaTiO$_2$N with O/N Disorder

  ORAL

  March 22, 2011, 4:54 PM – March 22, 2011, 5:06 PM

  Authors

  • Wei Kang

  • Mark S. Hybertsen

    • Center for Functional Nanomaterials, Brookhaven National Lab

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• The Se effect on the oxygen reduction reaction on the Se/Ru electro-catalysts. Insight from first principles.

  ORAL

  March 22, 2011, 5:06 PM – March 22, 2011, 5:18 PM

  Authors

  • Sergey Stolbov

    • University of Central Florida

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• First principles studies of the oxygen reduction reaction on Se-Ru nanostructures

  ORAL

  March 22, 2011, 5:18 PM – March 22, 2011, 5:30 PM

  Authors

  • Sebastian Zuluaga

    • University of Central Florida

  • Sergey Stolbov

    • University of Central Florida

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