Focus Session: Frontiers in Computational Thermodynamics of Materials I

Presentations

• Modeling the interactions of adsorbates with each other and with metal surfaces

  COFFEE_KLATCH · Invited

  March 24, 2011, 11:15 AM – March 24, 2011, 11:51 AM

  Authors

  • John Kitchin

    • Carnegie Mellon University

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• An Automatic Symmetry-Leveraging Approach for Solving Incomplete Many-Atom Crystal Structures

  ORAL

  March 24, 2011, 11:51 AM – March 24, 2011, 12:03 PM

  Authors

  • Bryce Meredig

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University

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• Finite Temperature Lattice Vibrations and the Magnetic Structure of Fe and Ni

  ORAL

  March 24, 2011, 12:03 PM – March 24, 2011, 12:15 PM

  Authors

  • G. Malcolm Stocks

    • Oak Ridge National Laboratory
    • Center for Defect Physics, Oak Ridge National Laboratory

  • Yang Wang

    • Pittsburgh SuperComputer Center
    • Carnegie Mellon University

  • Roger Stoller

    • Oak Ridge National Lab.
    • Oak Ridge National Laboratory

  • Aurelian Rusanu

    • University of Tennessee
    • ORNL
    • Oak Ridge National Laboratory

  • Markus Eisenbach

    • National Center for Computational Sciences, ORNL
    • ORNL
    • Oak Ridge National Laboratory

  • Don Nicholson

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab.
    • Computational Science and Mathematics Division, ORNL
    • ORNL
    • Oak Ridge National Lab

  • German Samolyuk

    • Oak Ridge National Lab.

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• Combined Experimental and Theoretical Studies of Core-Shell Nanostructures in Al-Sc-Li Alloys

  ORAL

  March 24, 2011, 12:15 PM – March 24, 2011, 12:27 PM

  Authors

  • Colin Ophus

    • Lawrence Berkeley National Lab

  • Abhay Gautam

    • Lawrence Berkeley National Lab

  • Emmanuelle Marquis

    • University of Michigan

  • Velimir Radmilovich

    • Lawrence Berkeley National Lab

  • Ulrich Dahmen

    • Lawrence Berkeley National Lab

  • Mark Asta

    • University of California, Berkeley

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• New structures in Pd-rich ordered alloys

  ORAL

  March 24, 2011, 12:27 PM – March 24, 2011, 12:39 PM

  Authors

  • Jacqueline Corbitt

    • Brigham Young University - Provo

  • Gus Hart

    • Brigham Young University
    • Brigham Young University - Provo

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• Pseudo-Random Number Generation for Brownian Dynamics and Dissipative Particle Dynamics Simulations on GPU Devices

  ORAL

  March 24, 2011, 12:39 PM – March 24, 2011, 12:51 PM

  Authors

  • Carolyn L. Phillips

    • University of Michigan

  • Joshua A. Anderson

    • University of Michigan

  • Sharon C. Glotzer

    • University of Michigan
    • University of Michigan, Ann Arbor

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• Efficient ab initio molecular dynamics using exact reweighting

  ORAL

  March 24, 2011, 12:51 PM – March 24, 2011, 1:03 PM

  Authors

  • Vidvuds Ozolins

    • University of California, Los Angeles
    • UCLA
    • Professor

  • Mark Asta

    • University of California, Berkeley

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• Ab Initio Simulations of Hydrogen in Crystalline and Amorphous Metal Membranes

  ORAL

  March 24, 2011, 1:03 PM – March 24, 2011, 1:15 PM

  Authors

  • William Huhn

    • Carnegie Mellon University

  • Mike Widom

    • Carnegie Mellon University

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• The enigmatic Ag-Pt phase diagram and yet another derivative structure algorithm

  ORAL

  March 24, 2011, 1:15 PM – March 24, 2011, 1:27 PM

  Authors

  • Gus L.W. Hart

    • Brigham Young University

  • Lance J. Nelson

    • Brigham Young University

  • Rodney W. Forcade

    • Brigham Young University

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