Computational Materials Design and Discovery -- High Throughput Computing and Data Mining

Presentations

• Polymer Genome: An Informatics Platform for Rational Polymer Dielectrics Design and Beyond

  Invited

  March 7, 2019, 2:30 PM – March 7, 2019, 3:06 PM

  Presenters

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • University of Connecticut
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Materials Science and Engineering, Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Techmology

  Authors

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • University of Connecticut
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Materials Science and Engineering, Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Techmology

  View abstract →

• High-throughput computational design of electrode-electrolyte interface for solid-state Li-ion batteries

  ORAL

  March 7, 2019, 3:06 PM – March 7, 2019, 3:18 PM

  Presenters

  • Chuhong Wang

    • Materials Science and Engineering, Johns Hopkins University

  Authors

  • Chuhong Wang

    • Materials Science and Engineering, Johns Hopkins University

  • Tim Mueller

    • Materials Science and Engineering, Johns Hopkins University
    • Johns Hopkins University

  View abstract →

• New Olivine-Based Cathode Materials

  ORAL

  March 7, 2019, 3:18 PM – March 7, 2019, 3:30 PM

  Presenters

  • Hong Fang

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  Authors

  • Hong Fang

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  • Purusottam Jena

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  View abstract →

• High-throughput workflow for discovery of multiferroic materials based on ab initio calculations

  ORAL

  March 7, 2019, 3:30 PM – March 7, 2019, 3:42 PM

  Presenters

  • Stephanie Mack

    • University of California, Berkeley

  Authors

  • Stephanie Mack

    • University of California, Berkeley

  • Sinead Magella Griffin

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab, Berkeley, CA

  • Tess Smidt

    • Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Molecular Foundry, Lawrence Berkeley National Lab
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • UC Berkeley/Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Lab, Berkeley, CA
    • Physics, University of California, Berkeley
    • Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI
    • Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley

  View abstract →

• High-throughput analysis of large heterogeneous and dynamic data spaces with signac

  ORAL

  March 7, 2019, 3:42 PM – March 7, 2019, 3:54 PM

  Presenters

  • Carl Simon Adorf

    • University of Michigan
    • Chemical Engineering, University of Michigan

  Authors

  • Carl Simon Adorf

    • University of Michigan
    • Chemical Engineering, University of Michigan

  • Vyas Ramasubramani

    • University of Michigan

  • Bradley Dice

    • University of Michigan

  • Sharon Glotzer

    • University of Michigan
    • Chemical Engineering, University of Michigan
    • University of Michigan, Ann Arbor, MI

  View abstract →

• High-throughput First-principles Screening of the Layered Magnetic Double-Perovskites Cs₄MSb₂X₁₂

  ORAL

  March 7, 2019, 3:54 PM – March 7, 2019, 4:06 PM

  Presenters

  • Tao Zhang

    • East China Normal University

  Authors

  • Tao Zhang

    • East China Normal University

  • Dan Han

    • East China Normal University

  • DeYan Sun

    • East China Normal University

  • Shiyou Chen

    • East China Normal University

  View abstract →

• High-throughput Computational Search for Ternary Oxypnictide Mixed Anion Materials

  ORAL

  March 7, 2019, 4:06 PM – March 7, 2019, 4:18 PM

  Presenters

  • Jiahong Shen

    • Materials Science and Engineering, Northwestern University

  Authors

  • Jiahong Shen

    • Materials Science and Engineering, Northwestern University

  • Vinay I Hegde

    • Northwestern Univeristy
    • Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  • Jiangang He

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Northwestern Univeristy
    • Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  View abstract →

• Computational Exploration of Stable Heteroanionic Compounds ABOX (A and B are metal; X=S, Se, and Te)

  ORAL

  March 7, 2019, 4:18 PM – March 7, 2019, 4:30 PM

  Presenters

  • Jiangang He

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

  Authors

  • Jiangang He

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

  • Vinay I Hegde

    • Northwestern Univeristy
    • Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  • Zhenpeng Yao

    • Department of Chemistry and Chemical Biology, Harvard University

  • S. Shahab Naghavi

    • Department of Physical and Computational Chemistry, Shahid Beheshti University

  • Kyle Bushick

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Northwestern Univeristy
    • Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

  View abstract →

• AFLOW-XTAL-MATCH: Automated method for quantifying the structural similarity of materials and identifying unique crystal prototypes

  ORAL

  March 7, 2019, 4:30 PM – March 7, 2019, 4:42 PM

  Presenters

  • David Hicks

    • Center for Materials Genomics, Duke University
    • Duke University

  Authors

  • David Hicks

    • Center for Materials Genomics, Duke University
    • Duke University

  • Cormac Toher

    • Duke University

  • Denise Ford

    • Duke University

  • Carlo De Santo

    • Duke University

  • Ohad Levy

    • Center for Materials Genomics, Duke University
    • Duke University

  • Michael Mehl

    • Physics, United States Naval Academy
    • United States Naval Academy
    • US Naval Academy

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  View abstract →

• AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

  ORAL

  March 7, 2019, 4:42 PM – March 7, 2019, 4:54 PM

  Presenters

  • Corey Oses

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Center for Materials Genomics, Duke University
    • Duke University

  Authors

  • Corey Oses

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Center for Materials Genomics, Duke University
    • Duke University

  • Eric M Gossett

    • Center for Materials Genomics, Duke University

  • David Hicks

    • Center for Materials Genomics, Duke University
    • Duke University

  • Frisco Rose

    • Center for Materials Genomics, Duke University

  • Michael Mehl

    • Physics, United States Naval Academy
    • United States Naval Academy
    • US Naval Academy

  • Eric Perim

    • Center for Materials Genomics, Duke University

  • Ichiro Takeuchi

    • Materials Science and Engineering, University of Maryland
    • University of Maryland
    • University of Maryland, College Park
    • Materials Science & Engineering Dept, University of Maryland

  • Stefano Sanvito

    • Trinity College Dublin
    • School of Physics, Trinity College

  • Matthias Scheffler

    • Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft
    • Theory Department, Fritz Haber Institute of the Max Planck Society

  • Yoav Lederer

    • Center for Materials Genomics, Duke University

  • Ohad Levy

    • Center for Materials Genomics, Duke University
    • Duke University

  • Cormac Toher

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Center for Materials Genomics, Duke University
    • Duke University

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  View abstract →

• Novel functionalities in chemically-modified quasi-2D clay minerals.

  ORAL

  March 7, 2019, 4:54 PM – March 7, 2019, 5:06 PM

  Presenters

  • Priya Gopal

    • Department of Physics, University of North Texas, Denton, TX

  Authors

  • Priya Gopal

    • Department of Physics, University of North Texas, Denton, TX

  • Marta Gusmao

    • Department of Physics, University of North Texas, Denton, TX

  • Ilaria Siloi

    • Department of Physics, University of North Texas, Denton, TX

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  • Marco Fornari

    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University

  • Marco Buongiorno Nardelli

    • Department of Physics and Department of Chemistry, University of North Texas
    • Department of Physics, University of North Texas, Denton, TX
    • Department of Physics, University of North Texas
    • Physics, University of North Texas, Denton, TX, USA
    • University of North Texas
    • Univ. North Texas

  View abstract →

• A Map of the Inorganic Ternary Metal Nitrides

  ORAL

  March 7, 2019, 5:06 PM – March 7, 2019, 5:18 PM

  Presenters

  • Wenhao Sun

    • Materials Sciences Division, Lawrence Berkeley National Laboratory

  Authors

  • Wenhao Sun

    • Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Christopher Bartel

    • University of Colorado

  • Elisabetta Arca

    • National Renewable Energy Laboratory

  • Sage Bauers

    • National Renewable Energy Laboratory

  • Bethany E Matthews

    • National Renewable Energy Laboratory

  • Bernardo Orvananos

    • Massachusetts Institute of Technology

  • Bor-Rong Chen

    • SLAC National Accelerator Laboratory

  • Michael F Toney

    • SLAC National Accelerator Laboratory
    • SSRL Materials Science Division, SLAC National Accelerator Laboratory and Stanford University

  • Laura Schelhas

    • SLAC National Accelerator Laboratory

  • Bill Tumas

    • National Renewable Energy Laboratory

  • Janet Tate

    • Oregon State University

  • Andriy Zakutayev

    • National Renewable Energy Laboratory

  • Aaron M Holder

    • University of Colorado

  • Gerbrand Ceder

    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Materials Science and Engineering, University of California, Berkeley

  View abstract →