Computational Design, Understanding and Discovery of Novel Materials V

FOCUS · S60 · ID: 2155792

Presentations

  • Understanding the Effects of Microstructures on Solid-State Synthesis via Phase-Field Simulations

    ORAL · Invited

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    Publication: Part of the presentation will discuss the model summarized in a published article:
    Huang, G., Montiel, D., McAuliffe, R.D., Veith, G.M. and Thornton, K., 2023. Phase-field modeling of solid-state metathesis reactions with the charge neutrality constraint. Computational Materials Science, 221, p.112080.
    Additional materials will be discussed, which are not yet in a manuscript at this time.

    Presenters

    • Katsuyo Thornton

      University of Michigan

    Authors

    • Eymana Maria

      University of Michigan

    • Guanglong Huang

      University of Michigan

    • Katsuyo Thornton

      University of Michigan

    View abstract →

  • Topological quantum chemistry

    ORAL · Invited

    –

    Publication: 1. Bradlyn et al., Nature 547, 298, (2017), Vergniory, et al., Nature 566, 480 (2019), Vergniory, et al., Science (2022).
    2. Xu et al. Nature 586, 702 (2020).
    3. Liu, et al. Nature Physics 14, 1125 (2018), Belopolski, et al., Science 365, 1278 (2019), Guin, et al. Advanced Materials 31 (2019) 1806622, Liu, et al., Science 365, 1282 (2019), Morali, et al., Science 365, 1286 (2019)

    Presenters

    • Claudia Felser

      Max Planck Institute for Chemical Physic, Max Planck Institute for Chemical Physics of Solids

    Authors

    • Claudia Felser

      Max Planck Institute for Chemical Physic, Max Planck Institute for Chemical Physics of Solids

    • Andrei B Bernevig

      Princeton University

    • Maia Vergniory

      Max Planck Institute for Chemical Physics of Solids, Max Planck Institute Chemical Physics of Solids

    View abstract →

  • (Ca,Ce)(Ti,Mn)O<sub>3</sub> Perovskites for Two-Step Solar Thermochemical H<sub>2</sub> Production

    ORAL

    –

    Publication: R. B. Wexler, G. S. Gautam, R. Bell, S. Shulda, N. A. Strange, J. A. Trindell, J. D. Sugar, E. Nygren, S. Sainio, A. H. McDaniel, D. Ginley, E. A. Carter, and E. B. Stechel, "Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications," Energy Environ. Sci., 16, 2550 (2023). https://doi.org/10.1039/d3ee00234a

    Presenters

    • Robert B Wexler

      Washington University in St. Louis

    Authors

    • Robert B Wexler

      Washington University in St. Louis

    • Sai Gautam Gopalakrishnan

      Indian Institute of Science

    • Robert T Bell

      National Renewable Energy Laboratory

    • Sarah Shulda

      National Renewable Energy Laboratory

    • Nicholas A Strange

      SLAC National Accelerator Laboratory

    • Jamie A Trindell

      Sandia National Laboratories

    • Joshua D Sugar

      Sandia National Laboratories

    • Eli Nygren

      National Renewable Energy Laboratory

    • Sami Sainio

      SLAC National Accelerator Laboratory

    • Anthony H McDaniel

      Sandia National Laboratories

    • David S Ginley

      National Renewable Energy Laboratory

    • Emily A Carter

      Princeton University

    • Ellen B Stechel

      Arizona State University

    View abstract →

  • The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials

    ORAL

    –

    Publication: AIP Advance, 4, 127104 (2014)
    MRS Advances 8, 619-625 (2023)

    Presenters

    • Diola Bagayoko

      Department of Mathematics and Physics, Southern University and A&M College in Baton Rouge (SUBR, Baton Rouge, Louisiana 70813, USA, Southern University and A&M College

    Authors

    • Diola Bagayoko

      Department of Mathematics and Physics, Southern University and A&M College in Baton Rouge (SUBR, Baton Rouge, Louisiana 70813, USA, Southern University and A&M College

    • YURIY MALOZOVSKY

      Southern University and A&M College

    View abstract →

  • Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, α-RDX, and HMX

    ORAL

    –

    Publication: DOI: 10.1021/acs.cgd.3c00027

    Presenters

    • Dana O'Connor

      Carnegie Mellon University

    Authors

    • Dana O'Connor

      Carnegie Mellon University

    • Imanuel Bier

      Carnegie Mellon University

    • Rithwik Tom

      Carnegie Mellon University

    • Anna Hiszpanski

      Lawrence Livermore National Laboratory

    • Bradley A Steele

      Lawrence Livermore National Lab

    • Noa Marom

      Carnegie Mellon University

    View abstract →