Focus Session: Frontiers in Computational Thermodynamics of Materials II

Presentations

• Low temperature phase transition predicted in the compound B13C2/B4C

  COFFEE_KLATCH · Invited

  March 24, 2011, 3:30 PM – March 24, 2011, 4:06 PM

  Authors

  • Mike Widom

    Carnegie Mellon University

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• Thermodynamic modeling of Pt-Al and Pd-Al

  ORAL

  March 24, 2011, 4:06 PM – March 24, 2011, 4:18 PM

  Authors

  • Derek Carr

    Brigham Young University

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• Equation of State and Viscosity of Tantalum and Iron from First Principles

  ORAL

  March 24, 2011, 4:18 PM – March 24, 2011, 4:30 PM

  Authors

  • Ljubomir Miljacic

    California Institute of Technology

  • Steven Demers

    California Institute of Technology, Dept. of Applied Physics and Materials Science, California Institute of Technology

  • Axel van de Walle

    California Institute of Technology, Department of Applied Physics and Materials Science, Caltech, Dept. of Applied Physics and Materials Science, California Institute of Technology

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• Binary Magnesium Alloys: Searching for Novel Compounds by Computational Thermodynamics

  ORAL

  March 24, 2011, 4:30 PM – March 24, 2011, 4:42 PM

  Authors

  • Richard Taylor

    Duke University

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Gus Hart

    Brigham Young University, Brigham Young University - Provo

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• High-throughput combinatorial search of novel topological insulators

  ORAL

  March 24, 2011, 4:42 PM – March 24, 2011, 4:54 PM

  Authors

  • Kesong Yang

    Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Wahyu Setyawan

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Shidong Wang

    Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Jeffrey Mulllen

    Department of Physics, North Carolina State University

  • Marco Buongiorno Nardelli

    Department of Physics, North Carolina State University, $^3$ CSMD, Oak Ridge National Laboratory, Oak Ridge, TN 37831, North Carolina State University, NC State University, Raleigh, NC and CSMD, ORNL, TN

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

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• Classification of the ICSD by crystal Prototype

  ORAL

  March 24, 2011, 4:54 PM – March 24, 2011, 5:06 PM

  Authors

  • Junkai Xue

    Duke University

  • Wahyu Setyawan

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

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• Novel Occurences of L1$_1$ and L1$_3$ found using the synnergy between High Throughput and Cluster Expansion

  ORAL

  March 24, 2011, 5:06 PM – March 24, 2011, 5:18 PM

  Authors

  • Lance Nelson

    Brigham Young University

  • Gus Hart

    Brigham Young University, Brigham Young University - Provo

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

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• Ab Initio Insights on the Shapes of Nanocrystals

  ORAL

  March 24, 2011, 5:18 PM – March 24, 2011, 5:30 PM

  Authors

  • Roman Chepulskyy

    Duke University

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

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