Computational Design, Understanding and Discovery of Novel Materials I

Presentations

• High-Entropy Oxides: Multifunctionality Enabled through Chemical Disorder

  ORAL · Invited

  March 4, 2024, 9:00 AM – March 4, 2024, 9:36 AM

  Presenters

  • Susan B Sinnott

    Pennsylvania State University

  Authors

  • Susan B Sinnott

    Pennsylvania State University

  • Jacob Sivak

    Pennsylvania State University

  • Mary Kate Caucci

    Pennsylvania State University

  • Billy E Yang

    Pennsylvania State University

  • Saeed I Almishal

    The Pennsylvania State University, Pennsylvania State University

  • Yueze Tan

    Pennsylvania State University

  • Sai Venkata Gayathri Ayyagari

    Pennsylvania State University

  • Christina M Rost

    Virginia Tech

  • Nasim Alem

    Pennsylvania State University

  • Long-Qing Chen

    The Pennsylvania State University, Pennsylvania State University

  • Ismaila Dabo

    Pennsylvania State University

  • Jon-Paul Maria

    The Pennsylvania State University, Pennsylvania State University

  View abstract →

• High-entropy alloy and intermetallic design by Super-Cell Random Approximates (SCRAPs)

  ORAL

  March 4, 2024, 9:36 AM – March 4, 2024, 9:48 AM

  Presenters

  • Dhruv Raturi

    Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  Authors

  • Dhruv Raturi

    Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  • Prashant Singh

    Ames National Laboratory (U.S. DOE)

  • Kirill Kovnir

    Iowa State, Iowa State University, Department of Chemistry, Iowa State University; Ames National Laboratory (U.S. DOE)

  • Duane D. Johnson

    Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  View abstract →

• Mixed Enthalpy-Entropy Descriptor Guided Discovery of 2D High-Entropy Chalcogenides for Energy Applications

  ORAL

  March 4, 2024, 9:48 AM – March 4, 2024, 10:00 AM

  Presenters

  • Dibyendu Dey

    University of Maine

  Authors

  • Dibyendu Dey

    University of Maine

  • Nuzhat Maisha

    University of Maine

  • Biswajit Ball

    University of Maine

  • Liangbo Liang

    Oak Ridge National Lab

  • Michael J Zachman

    Oak Ridge National Lab

  • Yingchao Yang

    University of Missouri

  • Liping Yu

    University of Maine, University of Central Florida, University of Central Florida, University of Maine

  View abstract →

• Discovery of new clathrates by computational screening, and directed synthesis

  ORAL

  March 4, 2024, 10:00 AM – March 4, 2024, 10:12 AM

  Presenters

  • Franklin T Cerasoli

    University of California Davis

  Authors

  • Davide Donadio

    University of California Davis

  • Franklin T Cerasoli

    University of California Davis

  • Kirill Kovnir

    Iowa State, Iowa State University, Department of Chemistry, Iowa State University; Ames National Laboratory (U.S. DOE)

  View abstract →

• Martensitic Phase Transitions in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

  ORAL

  March 4, 2024, 10:12 AM – March 4, 2024, 10:24 AM

  Publication: Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261, 119362 (2023).
  Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108, L140103 (2023).

  Presenters

  • Zhigang Wu

    NASA Ames Research Center

  Authors

  • Zhigang Wu

    NASA Ames Research Center

  • Othmane Benafan

    NASA Glenn Research Center

  • John W Lawson

    NASA Ames Research Center

  • Hessam Malmir

    NASA Ames Research Center

  View abstract →

• Redox properties of transition metal oxides NiO₂ and CoO₂ from a defect perspective

  ORAL

  March 4, 2024, 10:24 AM – March 4, 2024, 10:36 AM

  Presenters

  • Raj K Sah

    Temple University

  Authors

  • Raj K Sah

    Temple University

  • Michael J Zdilla

    Temple University

  • Eric U Borguet

    Temple University

  • John P. P Perdew

    Tulane University, Temple University, Tulane

  View abstract →

• Machine learning based computational methods to analyze structural characterization in soft materials

  ORAL · Invited

  March 4, 2024, 10:36 AM – March 4, 2024, 11:12 AM

  Publication: Shizhao Lu and Arthi Jayaraman, Pair-Variational Autoencoders for Linking and Cross-Reconstruction of Characterization Data from Complementary Structural Characterization Techniques, JACS Au 2023 3 (9), 2510-2521
  DOI: 10.1021/jacsau.3c00275

  Presenters

  • Arthi Jayaraman

    University of Delaware

  Authors

  • Arthi Jayaraman

    University of Delaware

  View abstract →

• High-throughput virtual screening for high thermal conductivity polymer crystals using first-principles calculation

  ORAL

  March 4, 2024, 11:12 AM – March 4, 2024, 11:24 AM

  Presenters

  • Rohit Dahule

    Japan Adv Inst of Sci and Tech

  Authors

  • Rohit Dahule

    Japan Adv Inst of Sci and Tech

  • Kenji Oqmhula

    Japan Advanced Institute of Science and Technology

  • Ryo Maezono

    JAIST

  • Kenta Hongo

    Japan Adv Inst of Sci and Tech

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 4, 2024, 11:24 AM – March 4, 2024, 11:36 AM

  View abstract →

• Reproducible workflows for verification and optimization of solid-state pseudopotentials

  ORAL

  March 4, 2024, 11:36 AM – March 4, 2024, 11:48 AM

  Presenters

  • Jusong Yu

    Paul Scherrer Institute

  Authors

  • Jusong Yu

    Paul Scherrer Institute

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut, EPFL, THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

  • Giovanni Pizzi

    Paul Scherrer Institut (PSI), Paul Scherrer Institute

  View abstract →

• Thermodynamic and Electronic Properties of Semiconducting High-Entropy Halide Perovskites Materials through First-Principles Calculations

  ORAL

  March 4, 2024, 11:48 AM – March 4, 2024, 12:00 PM

  Presenters

  • Zekun Wu

    University of Michigan

  Authors

  • Zekun Wu

    University of Michigan

  • Yuxuan Wang

    University of Michigan

  • Emmanouil Kioupakis

    University of Michigan

  View abstract →