Focus Topic: Computational Materials Discovery and Design - Structure Prediction and Phase Diagrams

Presentations

• Entropy descriptors and Entropy Stabilized Oxides

  COFFEE_KLATCH · Invited

  March 16, 2016, 8:00 AM – March 16, 2016, 8:36 AM

  Authors

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Duke University
    • Duke University, Durham, NC
    • Duke Univ

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• Computational Discovery of New Heusler Compounds: Structures, Stabilities, and Applications

  ORAL

  March 16, 2016, 8:36 AM – March 16, 2016, 8:48 AM

  Authors

  • Jiangang He

    • Department of Materials Science and Engineering, Northwestern University

  • Vinay Hegde

    • Department of Materials Science and Engineering, Northwestern University

  • Chris Wolverton

    • Department of Materials Science and Engineering, Northwestern University

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• Discovering complete pressure-temperature phase diagrams with Hamiltonian Monte Carlo nested sampling

  ORAL

  March 16, 2016, 8:48 AM – March 16, 2016, 9:00 AM

  Authors

  • Robert Baldock

    • Cambridge University
    • University of Cambridge

  • Noam Bernstein

    • Naval Research Lab
    • Naval Research Laboratory

  • Livia Bart\'ok-Part\'ay

    • Cambridge University
    • University of Cambridge

  • G\'abor Cs\'anyi

    • Cambridge University
    • University of Cambridge

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• Equilibrium phase diagrams of alloys using nested sampling

  ORAL

  March 16, 2016, 9:00 AM – March 16, 2016, 9:12 AM

  Authors

  • Noam Bernstein

    • Naval Research Lab
    • Naval Research Laboratory

  • Robert Baldock

    • Cambridge University
    • University of Cambridge

  • Livia Bart\'ok-Part\'ay

    • Cambridge University
    • University of Cambridge

  • G\'abor Cs\'anyi

    • Cambridge University
    • University of Cambridge

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• Taking Materials Design Into The Space Of Polymorphs: Structure Predictions And Realizability

  COFFEE_KLATCH · Invited

  March 16, 2016, 9:12 AM – March 16, 2016, 9:48 AM

  Authors

  • Vladan Stevanovic

    • Colorado School of Mines

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• Prediction of boron carbon nitrogen phase diagram

  ORAL

  March 16, 2016, 9:48 AM – March 16, 2016, 10:00 AM

  Authors

  • Sanxi Yao

    • Carnegie Mellon Univ

  • Hantao Zhang

    • Univ of Science and Technology of China

  • Michael Widom

    • Carnegie Mellon Univ

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• Design and discovery of heterostructural alloys

  ORAL

  March 16, 2016, 10:00 AM – March 16, 2016, 10:12 AM

  Authors

  • Aaron Holder

    • NREL

  • Sebastian Siol

    • NREL

  • Paul Ndione

    • NREL

  • Haowei Peng

    • NREL

  • Andriy Zakutayev

    • NREL

  • Stephan Lany

    • NREL
    • Natl Renewable Energy Lab

  • Bethany Matthews

    • Oregon State Univ.

  • Janet Tate

    • Oregon State Univ.

  • Brian Gorman

    • Colorado School of Mines

  • Roy Gordon

    • Harvard

  • Laura Schelhas

    • SLAC

  • Mike Toney

    • SLAC

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• Informatics-aided computational design of functional layered oxides

  ORAL

  March 16, 2016, 10:12 AM – March 16, 2016, 10:24 AM

  Authors

  • Prasanna V Balachandran

    • Los Alamos National Laboratory, Los Alamos, NM

  • Joshua Young

    • Department of Materials Science and Engineering, Drexel University, Philadelphia, PA

  • Turab Lookman

    • Los Alamos National Laboratory, Los Alamos, NM

  • James Rondinelli

    • Department of Materials Science and Engineering, Northwestern University, Evanston, IL

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• Computational Discovery of Materials Using the Firefly Algorithm

  ORAL

  March 16, 2016, 10:24 AM – March 16, 2016, 10:36 AM

  Authors

  • Guillermo Avendaño-Franco

    • West Virginia University

  • Aldo Romero

    • Physics Department, West Virginia University, WV-26506-6315, Morgantown, USA
    • West Virginia University

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• Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure

  ORAL

  March 16, 2016, 10:36 AM – March 16, 2016, 10:48 AM

  Authors

  • Jose Flores Livas

    • University of Basel

  • Maximilian Amsler

    • Northwestern University

  • Antonio Sanna

    • Max-Planck Institut für Microstrukture Physics

  • Christoph Heil

    • Graz University of Technology

  • Lilia Boeri

    • Graz University of Technology

  • Gianni Profeta

    • Dipartimento di Fisica Università degli Studi di L’Aquila

  • Crhis Wolverton

    • Northwestern University

  • Stefan Goedecker

    • Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland
    • Basel University
    • Max-Planck Institut für Microstrukture Physics
    • University of Basel

  • Stefan Goedecker

    • Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland
    • Basel University
    • Max-Planck Institut für Microstrukture Physics
    • University of Basel

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• Hybrid MC/MD Method For High Entropy Alloy

  ORAL

  March 16, 2016, 10:48 AM – March 16, 2016, 11:00 AM

  Authors

  • Bojun Feng

    • Carnegie Mellon University

  • Michael Widom

    • Carnegie Mellon University

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