Focus Session: Computational Discovery and Design of New Materials: Thermodynamics and Mechanical Properties

Presentations

• Materials Design based on Predictive Ab Initio Thermodynamics

  COFFEE_KLATCH · Invited

  March 19, 2013, 11:15 AM – March 19, 2013, 11:51 AM

  Authors

  • Joerg Neugebauer

    • Max Planck Institute for Iron Research GmbH
    • Max-Planck Institute fuer Eisenforschung
    • Max-Planck-Institut f\"ur Eisenforschung, Max-Planck-Str. 1, 40237 D\"usseldorf, Germany

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• Metastable Al-rich phases in the Al-Sm system: A genetic-algorithm study

  ORAL

  March 19, 2013, 11:51 AM – March 19, 2013, 12:03 PM

  Authors

  • Feng Zhang

    • Ames Laboratory

  • Zhuo Ye

    • Ames Laboratory

  • Ian McBreaty

    • Department of Physics and Astronomy, Iowa State University

  • Mikhail Mendelev

    • Ames Laboratory

  • Ryan Ott

    • Ames Laboratory

  • Eun Soo Park

    • Ames Laboratory

  • Matthew J. Kramer

    • Ames Laboratory

  • Cai-Zhuang Wang

    • Iowa State University
    • Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
    • Ames Laboratory and Iowa State University
    • Ames Laboratory
    • Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA

  • Kai-Ming Ho

    • Iowa State University
    • Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
    • Ames Laboratory and Iowa State University
    • Ames Laboratory
    • Ames Laboratory-US Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA

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• Prediction of previously unreported 18-electron ABC materials via first-principles thermodynamics

  ORAL

  March 19, 2013, 12:03 PM – March 19, 2013, 12:15 PM

  Authors

  • Xiuwen Zhang

    • Colorado School of Mines, Golden, CO

  • Andriy Zakutayev

    • National Renewable Energy Laboratory
    • NREL, Golden, CO

  • Arpun Nagaraja

    • Northwestern University, Evanston, IL

  • Thomas Mason

    • Northwestern University, Evanston, IL

  • David Ginley

    • National Renewable Energy Laboratory, Golden, CO

  • Alex Zunger

    • University of Colorado, Boulder, CO

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• Computational Study of the Phase Diagram of Tungsten-Nitride

  ORAL

  March 19, 2013, 12:15 PM – March 19, 2013, 12:27 PM

  Authors

  • Michael Mehl

    • Naval Research Laboratory

  • Daniel Finkenstadt

    • U.S. Naval Academy

  • Christian Dane

    • U.S. Naval Academy

  • Stefano Curtarolo

    • Duke University

  • Kesong Yang

    • Duke University

  • Gus Hart

    • Brigham Young University

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• Elastic Constants and Phonons of Tungsten-Nitride from First Principles

  ORAL

  March 19, 2013, 12:27 PM – March 19, 2013, 12:39 PM

  Authors

  • Christian Dane

    • U.S. Naval Academy

  • Daniel Finkenstadt

    • U.S. Naval Academy

  • Michael Mehl

    • Naval Research Laboratory

  • Stefano Curtarolo

    • Duke University

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• Building Symmetry During Crystal Structure Prediction

  ORAL

  March 19, 2013, 12:39 PM – March 19, 2013, 12:51 PM

  Authors

  • Kyle Michel

    • Northwestern University

  • Chris Wolverton

    • Northwestern University

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• Simulations of the Structure and Properties of Large Icosahedral Boron Clusters Based on a Novel Semi-Empirical Hamiltonian

  ORAL

  March 19, 2013, 12:51 PM – March 19, 2013, 1:03 PM

  Authors

  • Paul Tandy

    • University of Louisville

  • Ming Yu

    • University of Louisville

  • C.S. Jayanthi

    • University of Louisville

  • Shi-Yu Wu

    • University of Louisville

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• The Structure, Stability, and Properties of a One-Dimensional $\alpha $-Boron Structure

  ORAL

  March 19, 2013, 1:03 PM – March 19, 2013, 1:15 PM

  Authors

  • Cherno Baba Kah

    • University of Louisville

  • Paul Tandy

    • University of Louisville

  • Ming Yu

    • University of Louisville

  • C.S. Jayanthi

    • University of Louisville

  • S.Y. Wu

    • University of Louisville

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• A framework for the design of nanomaterials with targeted applications

  ORAL

  March 19, 2013, 1:15 PM – March 19, 2013, 1:27 PM

  Authors

  • Vladan Mlinar

    • School of Engineering, Brown University, Providence, RI 02912, USA

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• Optimizing the design of artificial lattices

  ORAL

  March 19, 2013, 1:27 PM – March 19, 2013, 1:39 PM

  Authors

  • Liang Z. Tan

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

  • Steven G. Louie

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • UC Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

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• Modeling fracture of random media via stochastic molecular mechanics

  ORAL

  March 19, 2013, 1:39 PM – March 19, 2013, 1:51 PM

  Authors

  • Leon Dimas

    • Massachusetts Institute of Technology

  • Tristan Giesa

    • Massachusetts Institute of Technology

  • Markus Buehler

    • Massachusetts Institute of Technology

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• The unsuspected origin of gold's nobleness

  ORAL

  March 19, 2013, 1:51 PM – March 19, 2013, 2:03 PM

  Authors

  • Marisol Alcantara Ortigoza

    • University of Central Florida, Department of Physics, Orlando FL 32816-2385, USA
    • University of Central Florida

  • Sergey Stolbov

    • University of Central Florida

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