Computational Design, Understanding and Discovery of Novel Materials I

Presentations

• Designing magnesium alloys from density-functional theory and atomistic models

  ORAL · Invited

  March 6, 2023, 3:00 PM – March 6, 2023, 3:36 PM

  Publication: * Y. Dan and D. R. Trinkle, Mater. Res. Lett. 10, 360–368 (2022), doi://10.1080/21663831.2022.2051763
  * M. R. Fellinger, L. G. Hector, Jr., and D. R. Trinkle, Phys. Rev. Mater. 6, 013607 (2022), doi://10.1103/PhysRevMaterials.6.013607

  Presenters

  • Dallas R Trinkle

    • University of Illinois Urbana-Champaign

  Authors

  • Dallas R Trinkle

    • University of Illinois Urbana-Champaign

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• Machine learning and Monte Carlo simulations of the Gibbs free energy of the Fe-C system in a magnetic field

  ORAL

  March 6, 2023, 3:36 PM – March 6, 2023, 3:48 PM

  Presenters

  • Ming Li

    • University of Florida

  Authors

  • Ming Li

    • University of Florida

  • Richard G Hennig

    • University of Florida

  • Luke Wirth

    • University of Illinois Urbana-Champaign

  • Dallas R Trinkle

    • University of Illinois Urbana-Champaign

  • Ajinkya C Hire

    • University of Florida

  • Stephen R Xie

    • KBR at NASA Ames

  • Michele Campbell

    • University of California-Merced

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• Computational prediction of the chemical order-disorder phase diagram of FeV

  ORAL

  March 6, 2023, 3:48 PM – March 6, 2023, 4:00 PM

  Presenters

  • Cesar Diaz

    • University of Texas at El Paso

  Authors

  • Cesar Diaz

    • University of Texas at El Paso

  • Jorge A Munoz

    • University of Texas at El Paso

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• Large-scale search for stable tin alloys with machine learning potentials

  ORAL

  March 6, 2023, 4:00 PM – March 6, 2023, 4:12 PM

  Presenters

  • Daviti Gochitashvili

    • SUNY Binghamton University

  Authors

  • Daviti Gochitashvili

    • SUNY Binghamton University

  • Aidan Thorn

    • Binghamton University

  • Saba Kharabadze

    • SUNY Binghamton University
    • Binghamton University

  • Aleksey Kolmogorov

    • Binghamton University

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• First-principles elastic and mechanical properties from Born perturbation expansion

  ORAL

  March 6, 2023, 4:12 PM – March 6, 2023, 4:24 PM

  Publication: [1] C. Lin, S. Ponce and N. Marzari, arXiv:2209.09520 (2022).
  [2] P. Giannozzi et al. J. Phys.: Condens. Matter 29, 465901 (2017).
  [3] N. Mounet et al. Nat. Nanotechnol. 13, 246 (2018).

  Presenters

  • Changpeng Lin

    • THEOS, EPFL; NCCR MARVEL

  Authors

  • Changpeng Lin

    • THEOS, EPFL; NCCR MARVEL

  • Samuel Poncé

    • Université catholique de Louvain

  • Davide Campi

    • Università degli studi di Milano-Bicocca
    • Università degli Studi di Milano-Bicocca

  • Nicola Marzari

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

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• Mechanism governing electronic charge rearrangements in random alloys

  ORAL

  March 6, 2023, 4:24 PM – March 6, 2023, 4:36 PM

  Presenters

  • Wai-Ga D Ho

    • Florida State University

  Authors

  • Wai-Ga D Ho

    • Florida State University

  • Mariia Karabin

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Yang Wang

    • Carnegie Mellon University
    • Pittsburgh Supercomput Ctr
    • Pittsburgh Supercomputing Center

  • Markus Eisenbach

    • Oak Ridge National Laboratory

  • George M Stocks

    • Oak Ridge National Laboratory

  • Xianglin Liu

    • Oak Ridge National Laboratory

  • Wasim R Mondal

    • Middle Tennessee State University

  • Hanna Terletska

    • Middle Tennessee State University

  • Ka-Ming Tam

    • Louisiana State University

  • Liviu Chioncel

    • University of Augsburg

  • Vladimir Dobrosavljevic

    • Florida State University

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• Electrical resistivity of disordered systems using first-principles LSMS calculations

  ORAL

  March 6, 2023, 4:36 PM – March 6, 2023, 4:48 PM

  Presenters

  • Vishnu Raghuraman

    • Carnegie Mellon University

  Authors

  • Vishnu Raghuraman

    • Carnegie Mellon University

  • Markus Eisenbach

    • Oak Ridge National Laboratory

  • Yang Wang

    • Carnegie Mellon University
    • Pittsburgh Supercomput Ctr
    • Pittsburgh Supercomputing Center

  • Michael Widom

    • Carnegie Mellon University
    • Carnegie Mellon Univ

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• Action space and features for complex multicomponent alloys and ceramics property prediction with deep reinforcement learning

  ORAL

  March 6, 2023, 4:48 PM – March 6, 2023, 5:00 PM

  Presenters

  • Artem Pimachev

    • University of Colorado, Boulder

  Authors

  • Artem Pimachev

    • University of Colorado, Boulder

  • Sanghamitra Neogi

    • University of Colorado, Boulder

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• Multi-objective optimization of High-entropy alloy properties

  ORAL

  March 6, 2023, 5:00 PM – March 6, 2023, 5:12 PM

  Publication: F. Moitzi, L. Romaner, A.V. Ruban, O.E. Peil, Accurate ab initio modeling of solid solution strengthening in high entropy alloys, accepted in Phys. Rev. Mater.
  
  I Novikov, O Kovalyova, A Shapeev, M Hodapp, AI-accelerated materials informatics method for the discovery of ductile alloys, Journal of Materials Research, 1-14

  Presenters

  • Franco Moitzi

    • Materials Center Leoben Forschung GmbH (

  Authors

  • Franco Moitzi

    • Materials Center Leoben Forschung GmbH (

  • Oleg E Peil

    • Materials Center Leoben Forschung GmbH

  • Max Hodapp

    • Materials Center Leoben Forschung GmbH

  • Lorenz Romaner

    • University of Leoben

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• Efficient generation of doped crystal structure model by combinatorial mathematics

  ORAL

  March 6, 2023, 5:12 PM – March 6, 2023, 5:24 PM

  Publication: [1] G.I. Prayogo et al., J. Chem. Inf. Model 62, 2909 (2022); https://doi.org/10.1021/acs.jcim.2c00389

  Presenters

  • Ryo Maezono

    • Japan Adv Inst of Sci and Tech
    • JAIST

  Authors

  • Ryo Maezono

    • Japan Adv Inst of Sci and Tech
    • JAIST

  • Genki I Prayogo

    • JAIST

  • Andrea Tirelli

    • SISSA

  • Keishu Uchimura

    • JAIST

  • Kenta Hongo

    • Japan Adv Inst of Sci and Tech
    • JAIST

  • Kousuke Nakano

    • Japan Adv Inst of Sci and Tech, SISSA
    • Japan Adv Inst of Sci and Tech; International Institute for Advanced Studies (SISSA), Via Bonomea 265, 34136, Trieste Italy
    • SISSA

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