Focus Session: Frontiers in Computational Thermodynamics of Materials

Presentations

• The role of Wang-Landau sampling in materials development

  COFFEE_KLATCH · Invited

  Feb. 28, 2012, 11:15 AM – Feb. 28, 2012, 11:51 AM

  Authors

  • David Landau

    • The Center for Simulational Physics, University of Georgia, Athens, GA, 30602, U.S.A.
    • Center for Simulational Physics, University of Georgia

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• Dissolving the Periodic Table in Zirconia: Data Mining for Insight

  ORAL

  Feb. 28, 2012, 11:51 AM – Feb. 28, 2012, 12:03 PM

  Authors

  • Bryce Meredig

    • Northwestern University

  • Chris Wolverton

    • Northwestern University

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• High-throughput discovering half-metals from materials magnetic properties database

  ORAL

  Feb. 28, 2012, 12:03 PM – Feb. 28, 2012, 12:15 PM

  Authors

  • Junkai Xue

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Shidong Wang

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Kesong Yang

    • Department of Mechanical Engineering and Materials Science, Duke University

  • Chaitanya Das Pemmaraju

    • School of Physics and CRANN, Trinity College, Dublin-2, Ireland

  • Stefano Sanvitos

    • School of Physics and CRANN, Trinity College, Dublin-2, Ireland

  • Stefano Curtarolo

    • Department of Mechanical Engineering and Materials Science, Duke University

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• First Principles Modeling of the Temperature Dependent Ternary Phase Diagram for the Cu-Pd-S System

  ORAL

  Feb. 28, 2012, 12:15 PM – Feb. 28, 2012, 12:27 PM

  Authors

  • William Huhn

    • Carnegie Mellon University

  • Michael Widom

    • Carnegie-Mellon University
    • Carnegie Mellon University
    • Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15232, USA

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• Wang-Landau Without Binning

  ORAL

  Feb. 28, 2012, 12:27 PM – Feb. 28, 2012, 12:39 PM

  Authors

  • Gregory Brown

    • Oak Ridge National Laboratory / Florida State
    • Florida State University

  • D. Nicholson

    • Oak Ridge National Laboratory

  • Kh. Odbadrakh

    • Oak Ridge National Laboratory

  • M. Eisenbach

    • Oak Ridge National Laboratory

  • A. Rusanu

    • Oak Ridge National Laboratory

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• Thermodynamic Stability of Actinide-Dioxide Solid Solutions and Surface Interactions with Water

  COFFEE_KLATCH · Invited

  Feb. 28, 2012, 12:39 PM – Feb. 28, 2012, 1:15 PM

  Authors

  • Mark Asta

    • Department of Materials Science and Engineering, University of California, Berkeley

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• Structure and stability of Al$_2$Fe and Al$_5$Fe$_2$

  ORAL

  Feb. 28, 2012, 1:15 PM – Feb. 28, 2012, 1:27 PM

  Authors

  • Michael Widom

    • Carnegie-Mellon University
    • Carnegie Mellon University
    • Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15232, USA

  • Marek Mihalkovic

    • Slovakian Academy of Sciences

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• Equation of state of paramagnetic CrN from ab initio disordered local moments molecular dynamics

  ORAL

  Feb. 28, 2012, 1:27 PM – Feb. 28, 2012, 1:39 PM

  Authors

  • Igor Abrikosov

    • Linkoping University, Linkoping, Sweden
    • IFM, Link\"oping University
    • IFM, Link\"oping University, Sweden

  • Peter Steneteg

    • IFM, Link\"oping University, Sweden

  • Bj\"orn Alling

    • IFM, Link\"oping University
    • IFM, Link\"oping University, Sweden

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• Lattice dynamics of anharmonic solids from first principles

  ORAL

  Feb. 28, 2012, 1:39 PM – Feb. 28, 2012, 1:51 PM

  Authors

  • Olle Hellman

    • IFM, Link\"oping University, Sweden

  • Igor Abrikosov

    • Linkoping University, Linkoping, Sweden
    • IFM, Link\"oping University
    • IFM, Link\"oping University, Sweden

  • Simak Sergei

    • Linkoping University, Linkoping, Sweden
    • IFM, Link\"oping University, Sweden

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• Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti$_{1-x}$Al$_{x}$N

  ORAL

  Feb. 28, 2012, 1:51 PM – Feb. 28, 2012, 2:03 PM

  Authors

  • Bj\"orn Alling

    • IFM, Link\"oping University
    • IFM, Link\"oping University, Sweden

  • Andrei Ruban

    • MSE, Royal Institute of Technology, Sweden
    • Applied Material Physics, Royal Institute of Technology, Stockholm, Sweden

  • Ayat Karimi

    • IPMC, \'Ecole Polytechnique F\'ed\'erale de Lausanne, Switzerland

  • Lars Hultman

    • IFM, Link\"oping University

  • Igor Abrikosov

    • Linkoping University, Linkoping, Sweden
    • IFM, Link\"oping University
    • IFM, Link\"oping University, Sweden

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• Atomistic modeling of thermodynamic equilibrium of plutonium

  ORAL

  Feb. 28, 2012, 2:03 PM – Feb. 28, 2012, 2:15 PM

  Authors

  • Tongsik Lee

    • Los Alamos National Laboratory

  • Steve Valone

    • Los Alamos National Laboratory

  • Mike Baskes

    • Los Alamos National Laboratory and University of California, San Diego
    • Los Alamos National Laboratory

  • Shao-Ping Chen

    • Los Alamos National Laboratory

  • Andrew Lawson

    • Retired

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