Focus Session: Computational Discovery and Design of New Materials I

Presentations

• Materials Discovery via CALYPSO Methodology

  COFFEE_KLATCH · Invited

  March 3, 2014, 8:00 AM – March 3, 2014, 8:36 AM

  Authors

  • Yanming Ma

    • State Key Lab of Superhard Materials, Jilin University

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• New Stable Phases in the Re-B System: A First-principles Study

  ORAL

  March 3, 2014, 8:36 AM – March 3, 2014, 8:48 AM

  Authors

  • Xin Zhao

    • Iowa State University

  • Manh Cuong Nguyen

    • Ames Lab
    • Iowa State University

  • Cai-Zhuang Wang

    • Ames Lab
    • Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
    • Ames Laboratory, DOE \& Iowa State University
    • Iowa State University
    • Ames laboratory--US DOE and Iowa State University
    • Ames Laboratory
    • Ames Laboratory - U.S. Department of Energy, Iowa State University
    • Ames Lab, US DOE

  • Kai-Ming Ho

    • Ames Lab
    • Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
    • Ames Laboratory, DOE \& Iowa State University
    • Iowa State University
    • Ames Laboratory
    • Ames Laboratory - U.S. Department of Energy, Iowa State University

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• Prediction and confirmation of new MB4 crystal structures (M=Cr,Fe,Mn)

  ORAL

  March 3, 2014, 8:48 AM – March 3, 2014, 9:00 AM

  Authors

  • Abram Van Der Geest

    • State University of New York - Binghamton University

  • Aleksey Kolmogorov

    • State University of New York - Binghamton University

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• Systematic Phase Diagram of LiSi and LiAl compounds from Minima Hopping Method

  ORAL

  March 3, 2014, 9:00 AM – March 3, 2014, 9:12 AM

  Authors

  • Aldo Romero

    • Physics Department, West Virginia University

  • Miguel Marques

    • ILM, Universit\'e Lyon

  • Silvana Botti

    • ILM, Universit\'e Lyon

  • Rafael Sarmiento-P\'erez

    • ILM, Universit\'e Lyon

  • Irais Valencia-Jaime

    • CINVESTAV, Queretaro

  • Max Amsler

    • University of Basel
    • Physics Department, Basel University

  • Stefan Goedecker

    • University of Basel
    • Physics Department, Basel University

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• Computational design of three-dimensional metallic boron nitride

  ORAL

  March 3, 2014, 9:12 AM – March 3, 2014, 9:24 AM

  Authors

  • Qian Wang

    • Center for Applied Physics and Technology, Peking University

  • Shunhong Zhang

    • Center for Applied Physics and Technology, Peking University

  • Yoshiyuki Kawazoe

    • Institute for Material Research, Tohoku University, Japan

  • Puru Jena

    • Virginia Commonwealth University, Virgina, USA

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• Design of novel solar thermal fuels with high-throughput ab initio simulations

  ORAL

  March 3, 2014, 9:24 AM – March 3, 2014, 9:36 AM

  Authors

  • Yun Liu

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Jeffrey Grossman

    • Massachusetts Inst of Tech-MIT
    • Massachusetts Institute of Technology
    • MIT
    • Department of Materials Science and Engineering, MIT
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

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• ABSTRACT WITHDRAWN

  March 3, 2014, 9:36 AM – March 3, 2014, 9:48 AM

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• A Computational Method for Materials Design of Interfaces

  ORAL

  March 3, 2014, 9:48 AM – March 3, 2014, 10:00 AM

  Authors

  • Jakub Kaminski

    • Department of Mathematics, University of California Los Angeles

  • Christian Ratsch

    • Department of Mathematics, University of California Los Angeles

  • Sadasivan Shankar

    • Design and Technology Solutions, Technology and Manufacturing Group, Intel Corporation

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• Using machine learning to drive computational discovery in self-organizing material systems

  ORAL

  March 3, 2014, 10:00 AM – March 3, 2014, 10:12 AM

  Authors

  • Carolyn Phillips

    • Argonne National Laboratory

  • Gregory Voth

    • University of Chicago

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• Engineering of nanomaterials by following the flow of structural information guided by targeted outcome

  ORAL

  March 3, 2014, 10:12 AM – March 3, 2014, 10:24 AM

  Authors

  • Vladan Mlinar

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

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• First-principles configurational thermodynamics of alloyed nanoparticles with adsorbates

  ORAL

  March 3, 2014, 10:24 AM – March 3, 2014, 10:36 AM

  Authors

  • Lin-Lin Wang

    • Iowa State University
    • Ames Laboratory, U.S. Department of Energy

  • Teck L. Tan

    • Institute of High Performance Computing, Agency for Science Technology and Research, Singapore

  • Duane D. Johnson

    • Ames Laboratory
    • Ames laboratory
    • Department of Materials Science and Engineering, Iowa State University

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• Vibrational, magnetic and many-electron effects in quantitative theory for accelerated materials design

  ORAL

  March 3, 2014, 10:36 AM – March 3, 2014, 10:48 AM

  Authors

  • Igor A. Abrikosov

    • Linkoping Univ - Linkoping
    • Linkoping University, Sweden

  • Alena V. Ponomareva

    • NUST MISIS, Moscow, Russia

  • Anton Yu. Nikonov

    • Tomsk State University and Institute of Strength Physics and Materials Science, Tomsk, Russia

  • Andrey I. Dmitriev

    • Tomsk State University and Institute of Strength Physics and Materials Science, Tomsk, Russia

  • Svetlana A. Barannikova

    • Tomsk State University and Institute of Strength Physics and Materials Science, Tomsk, Russia

  • Marcus Ekholm

    • Linkoping University, Sweden

  • Bjorn Alling

    • Linkoping University, Sweden

  • Peter Steneteg

    • Linkoping University, Sweden

  • Olle Hellman

    • Linkoping Univ - Linkoping
    • Linkoping University, Sweden

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• Non-uniquely defined ground states of a neutral and anionic gold cluster and methods for generating stationary point databases

  ORAL

  March 3, 2014, 10:48 AM – March 3, 2014, 11:00 AM

  Authors

  • Bastian Schaefer

    • University of Basel

  • Rhitankar Pal

    • Yale University

  • Maximilian Amsler

    • University of Basel

  • Ali Sadeghi

    • University of Basel

  • Xiao Cheng Zeng

    • University of Nebraska-Lincoln

  • Lai-Sheng Wang

    • Brown University

  • Volker Blum

    • Duke University

  • Stefan Goedecker

    • University of Basel

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