APS Logo

Computational Design, Understanding and Discovery of Novel Materials I

FOCUS · D44 · ID: 1099040

Presentations

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

    ORAL · Invited

    –

    Publication: * Y. Dan and D. R. Trinkle, Mater. Res. Lett. 10, 360–368 (2022), doi://10.1080/21663831.2022.2051763<br>* 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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    Publication: [1] C. Lin, S. Ponce and N. Marzari, arXiv:2209.09520 (2022).<br>[2] P. Giannozzi et al. J. Phys.: Condens. Matter 29, 465901 (2017).<br>[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

    View abstract →

  • Mechanism governing electronic charge rearrangements in random alloys

    ORAL

    –

    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

    View abstract →

  • Multi-objective optimization of High-entropy alloy properties

    ORAL

    –

    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.<br><br>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

    View abstract →

  • Efficient generation of doped crystal structure model by combinatorial mathematics

    ORAL

    –

    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

    View abstract →