Computational Materials Design and Discovery -- Structure Prediction and Optimization

FOCUS · H16

Presentations

  • Solving Unknown Crystal Structures in a High-Throughput Manner

    ORAL

    –

    Presenters

    • Sean Griesemer

      Northwestern University, University of Chicago

    Authors

    • Sean Griesemer

      Northwestern University, University of Chicago

    • Logan Ward

      Northwestern University

    • Christopher Wolverton

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

    View abstract →

  • Determining nanoparticle structures using FANTASTX

    ORAL

    –

    Presenters

    • Isaac Malsky

      Argonne National Laboratory

    Authors

    • Isaac Malsky

      Argonne National Laboratory

    • Spencer T Hills

      Argonne National Laboratory

    • Fatih Sen

      Argonne National Laboratory

    • Michael Sternberg

      Argonne National Laboratory

    • Grace Lu

      Argonne National Laboratory

    • Alper Kinaci

      Argonne National Laboratory

    • Kendra Letchworth-Weaver

      Argonne National Laboratory

    • Maria Chan

      Argonne National Lab, Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Laboratory

    View abstract →

  • First-principles study on electrode – solid electrolyte interfaces in solid-state battery via efficient structure prediction method

    ORAL

    –

    Presenters

    • Bo Gao

      Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie

    Authors

    • Bo Gao

      Center for Materials research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System, National Institute for Materials Scie

    • Randy Jalem

      Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

    • Yanming Ma

      IInnovation Center for Computational Physics Method and Software, College of Physics, Jilin university, State Key Laboratory of Superhard Materials, Jilin University, Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin university

    • Yoshitaka Tateyama

      Center for Green Research on Energy and Environmental Materials & Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute

    View abstract →

  • Dominant in-plane cleavage direction of CrPS<sub>4</sub>

    ORAL

    –

    Presenters

    • Minwoong Joe

      School of Mechanical Engineering, Sungkyunkwan University

    Authors

    • Minwoong Joe

      School of Mechanical Engineering, Sungkyunkwan University

    • Jinhwan Lee

      School of Mechanical Engineering, Sungkyunkwan University

    • Changgu Lee

      School of Mechanical Engineering, Sungkyunkwan University

    View abstract →

  • Inverse Design for Self-assembly of Materials with Targeted Mechanical Properties

    ORAL

    –

    Presenters

    • Pengji Zhou

      Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA

    Authors

    • Pengji Zhou

      Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA

    • James C Proctor

      Department of Materials Science & Engineering, University of Michigan, Ann Arbor, MI, USA, University of Michigan, Ann Arbor, MI

    • Julia Dshemuchadse

      Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA, University of Michigan

    • Greg Van Anders

      Physics, Engineering Physics, and Astronomy, Queen's University, Queen's University, Department of Physics, Engineering Physics, and Astronomy, Queen's University, Kingston, ON, Canada, Physics, Engineering Physics & Astronomy, Queen's University, Queen’s University, Kingston, ON, Canada, University of Michigan

    • Sharon Glotzer

      Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA, University of Michigan, Chemical Engineering, University of Michigan, Chemical Engineering, University of Michigan - Ann Arbor

    View abstract →

  • Effect of alloying concentration on the mechanical properties of B<sub>2</sub>Cr<sub>1-x</sub>Mo<sub>x</sub>

    ORAL

    –

    Presenters

    • Viviana Dovale-Farelo

      West Virginia University

    Authors

    • Viviana Dovale-Farelo

      West Virginia University

    • Pedram Tavadze

      Physics Department, West Virginia University, West Virginia University

    • Aldo H Romero

      West Virginia University, Physics and Astronomy, West Virginia University, Physics Department, West Virginia University

    View abstract →

  • Amorphous materials modeling and classification for low mechanical loss mirror coatings using machine learning methods

    ORAL

    –

    Presenters

    • Jun Jiang

      Department of Physics and Quantum Theory Project, University of Florida

    Authors

    • Jun Jiang

      Department of Physics and Quantum Theory Project, University of Florida

    • Maher Yazback

      Department of Physics and Quantum Theory Project, University of Florida, University of Florida

    • Alec Mishkin

      Department of Physics and Quantum Theory Project, University of Florida

    • Kiran Prasai

      E. L. Ginzton Laboratory, Stanford University, Ginzton Laboratory, Stanford University, Applied Physics, Stanford University, E. L. Ginzton Laboratory, Stanford

    • Riccardo Bassiri

      Department of Applied Physics, Ginzton Laboratory, Stanford University, Stanford, CA, USA, Applied Physics, Stanford University, E. L. Ginzton Laboratory, Stanford University, Ginzton Laboratory, Stanford University, E. L. Ginzton Laboratory, Stanford

    • Martin Fejer

      Department of Applied Physics, Ginzton Laboratory, Stanford University, Stanford, CA, USA, Stanford University, Applied Physics, Stanford University, E. L. Ginzton Laboratory, Stanford University, Ginzton Laboratory, Stanford University, E. L. Ginzton Laboratory, Stanford

    • Hai-Ping Cheng

      Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida

    View abstract →

  • Discovery of Novel Layered Heteroanionic Materials from Pauling’s Rules

    ORAL

    –

    Presenters

    • Jaye Harada

      Northwestern University

    Authors

    • Jaye Harada

      Northwestern University

    • Kenneth Poeppelmeier

      Northwestern University

    • James M Rondinelli

      Northwestern University, Northwestern university, Department of Materials Science and Engineering, Northwestern Univ, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    View abstract →

  • Pressure-induced dimerization of the hyperkagome framework in Na<sub>3</sub>Ir<sub>3</sub>O<sub>8</sub>

    ORAL

    –

    Presenters

    • Ernesto Sandoval

      Department of Physics, Applied Physics and Astronomy, Binghamton University

    Authors

    • Ernesto Sandoval

      Department of Physics, Applied Physics and Astronomy, Binghamton University

    • Aleksey Kolmogorov

      Binghamton University, Department of Physics, Applied Physics and Astronomy, Binghamton University, Physics, Applied Physics and Astronomy, Binghamton University

    • Fei Sun

      Center for High Pressure Science and Technology Advanced Research (HPSTAR)

    • John Mitchell

      Materials Science Division, Argonne National Laboratory, Argonne National Lab, Argonne National Laboratory, Material Science Division, Argonne National Lab

    • Daniel Haskel

      Advanced Photon Source, Argonne National Laboratory, Advanced Photon Source, Argonne National Lab

    View abstract →