Frontiers of Computational Materials

Presentations

• Multiscale Modeling of Solidification Microstructure: Atomic-Scale Simulations of Crystal-Melt Interfaces and Beyond

  COFFEE_KLATCH · Invited

  March 13, 2006, 8:00 AM – March 13, 2006, 8:36 AM

  Authors

  • Mark Asta

    Department of Chemical Engineering and Materials Science

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• Reliable First-Principles Alloy Thermodynamics via Optimal, Truncated Cluster Expansions

  COFFEE_KLATCH · Invited

  March 13, 2006, 8:36 AM – March 13, 2006, 9:12 AM

  Authors

  • Duane Johnson

    Department of Materials Science and Engineering, and Materials Computation Center, University of Illinois at Urbana-Champaign, Department of Materials Science and Engineering, UIUC, Materials Science and Engineering, University of Ilinois Urbana-Champaign, Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign., Department of Materials Science and Engineering

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• Realistic nanostructures from first-principles: fluxional handles to control the conductance of carbon nanotubes

  COFFEE_KLATCH · Invited

  March 13, 2006, 9:12 AM – March 13, 2006, 9:48 AM

  Authors

  • Nicola Marzari

    Department of Materials Science and Engineering, MIT, Cambridge, MA, USA, DMSE, Massachusetts Institute of Technology, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Department of Materials Science and Engineering and Institute for Soldier Nanotechnologies, MIT, MIT

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• Evolutionary approach for determining first-principles model Hamiltonians

  COFFEE_KLATCH · Invited

  March 13, 2006, 9:48 AM – March 13, 2006, 10:24 AM

  Authors

  • Gus L. W. Hart

    Northern Arizona University

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• Prediction of new crystal structure phases in metal borides

  COFFEE_KLATCH · Invited

  March 13, 2006, 10:24 AM – March 13, 2006, 11:00 AM

  Authors

  • Aleksey Kolmogorov

    Duke University, Duke University (USA)

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