Computational Design, Understanding and Discovery of Novel Materials III

Presentations

• Machine Learning of Phase Diagrams

  ORAL · Invited

  March 7, 2023, 6:00 PM – March 7, 2023, 6:36 PM

  Presenters

  • Edwin García

    Purdue University

  Authors

  • Edwin García

    Purdue University

  • Jarrod Lund

    Purdue University

  • Haoyue Wang

    Purdue University

  • Richard D Braatz

    Massachusetts Institute of Technology MIT

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• Ferroelectricity in Sodalite-like MB_xC_6-x Clathrate Materials

  ORAL

  March 7, 2023, 6:36 PM – March 7, 2023, 6:48 PM

  Presenters

  • Ying Sun

    Rutgers University

  Authors

  • Ying Sun

    Rutgers University

  • Li Zhu

    Physics Department, Rutgers University-Newark, Rutgers University, Rutgers University-Newark

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• Study on the Ferroelectric Polarization of Polar Ordered Perovskites Under Epitaxial Strain]{Study on the Ferroelectric Polarization of Polar Ordered Perovskites under Epitaxial Strain

  ORAL

  March 7, 2023, 6:48 PM – March 7, 2023, 7:00 PM

  Presenters

  • Rishi Rao

    Rutgers-Newark

  Authors

  • Rishi Rao

    Rutgers-Newark

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• Theory-guided experimental optimization of high-efficiency ceramic capacitor

  ORAL

  March 7, 2023, 7:00 PM – March 7, 2023, 7:12 PM

  Publication: XXX

  Presenters

  • Duane D Johnson

    Iowa State University, Iowa State Univ

  Authors

  • Duane D Johnson

    Iowa State University, Iowa State Univ

  • Xiaoli Tan

    Iowa State University

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• Temperature Dependence of Band Gap Renormalization in High-Temperature Sensor Materials via First-Principles and Experimental Corroboration

  ORAL

  March 7, 2023, 7:12 PM – March 7, 2023, 7:24 PM

  Publication: (1) T. Nandi, J. Park, W. A. Saidi, Y. Duan, "A Machine Learning Approach for Determining Temperature-Dependent Band Gap of Metal Oxides Utilizing Allen-Heine-Cardona Theory and O'Donnell Model Parameterization", to be submitted (2022).
  (2) J. Park, W. A. Saidi, B. Chorpening, Y. Duan, Chem. Mater. 34(2022)6108-15.
  (3) J. Park, W. A. Saidi, B. Chorpening, Y. Duan, J. Phys. Chem. C, 125(2021)22231-38.
  (4) J. Park, W. A. Saidi, Jeffrey, K. Wuenschell, B.-H. Howard, B. Chorpening, Y. Duan, ACS Appl. Mater. Interfaces, 13(2021)17717-25.
  (5) J. Park, Y.-N. Wu, W. A. Saidi, B. Chorpening, Y. Duan, Phys. Chem. Chem. Phys. 22(2020)27163-72.
  (6) Y.-N. Wu, J. K. Wuenschell, R. Fryer, W. A. Saidi, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Condens. Mat. 32(2020)405705.
  (7) Y.-N. Wu, W. A. Saidi, J. K. Wuenschell, T. Tadano, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Chem. Lett. 11(2020)2518-23.
  (8) Y. N. Wu, W. A. Saidi, P. Ohodnicki, B. Chorpening, Y. Duan, J. Phys. Chem. C 122(2018)22642-49.

  Presenters

  • Yuhua Duan

    Natl Energy Technology Lab

  Authors

  • Yuhua Duan

    Natl Energy Technology Lab

  • Jongwoo Park

    National Energy Technology Laboratory

  • Yu-Ning Wu

    National Energy Technology Laboratory

  • Tarak Nandi

    National Energy Technology Laboratory

  • Benjamin Chorpening

    National Energy Technology Laboratory

  • Wissam Saidi

    National Energy Technology Laboratory

  • Jeffrey K Wuenschell

    National Energy Technology Laboratory

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• Theoretical characterization of materials discovered at high-pressure: from fundamental research towards advanced applications

  ORAL

  March 7, 2023, 7:24 PM – March 7, 2023, 7:36 PM

  Publication: [1] L. Dubrovinsky, et al., Nature 605, 274 (2022).
  [2] D. Laniel, F. Trybel et al., arXiv:2209.01968; arXiv:2208.10418; arXiv:2112.09857
  [3] M. Bykov, et al., Phys. Rev. Lett. 126, 175501 (2021).

  Presenters

  • Igor A. Abrikosov

    Linkoping University

  Authors

  • Igor A. Abrikosov

    Linkoping University

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• CO₂ capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling

  ORAL

  March 7, 2023, 7:36 PM – March 7, 2023, 7:48 PM

  Publication: S. Ullah, K. Tan, D. Sensharma, N. Kumar, S. Mukherjee, A.A. Bezrukov, J. Li, M.J. Zaworotko, and T. Thonhauser, CO2 capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling, Angew. Chem. Int. Ed. 61, e202206613 (2022), DOI: 10.1002/anie.202206613.

  Presenters

  • Timo Thonhauser

    Wake Forest University

  Authors

  • Timo Thonhauser

    Wake Forest University

  • Saif Ullah

    Wake Forest University

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• Fully Automated Nanoscale to Atomistic Structure from Theory and Spectroscopy Experiments

  ORAL

  March 7, 2023, 7:48 PM – March 7, 2023, 8:00 PM

  Presenters

  • Davis G Unruh

    Argonne National Laboratory

  Authors

  • Davis G Unruh

    Argonne National Laboratory

  • Venkata Surya Chaitanya Kolluru

    Argonne National Laboratory

  • Maria K Chan

    Argonne National Laboratory

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• Autonomous crystal structure search by crystal morphing

  ORAL

  March 7, 2023, 8:00 PM – March 7, 2023, 8:12 PM

  Publication: Junpei Oba and Seiji Kajita, Phys. Rev. Materials 6, 023801 (2022)

  Presenters

  • Junpei Oba

    Toyota Central R&D Labs., Inc.

  Authors

  • Junpei Oba

    Toyota Central R&D Labs., Inc.

  • Seiji Kajita

    Toyota Central R&D Labs., Inc.

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• Li vs. Na-based Solid-State Batteries: a Multiscale Modeling methodology in link to experiments

  ORAL

  March 7, 2023, 8:12 PM – March 7, 2023, 8:24 PM

  Publication: I am now writing publications:
  
  1. LLAZO as a promising ceramics alteratives for solid batteries: a combined multiscale simulation and experimental analysis.
  2. The effect of Ta and Nb have on Li diffusion in LLZO : a way to enhance diffusion within doped solid-state electrolytes
  3. Rb+ dopings in LLZO from simulations and experiments : Strategies and outreachs.

  Presenters

  • Mahmoud ATTIA

    French Atomic Energy and Alternative Energies Commission

  Authors

  • Mahmoud ATTIA

    French Atomic Energy and Alternative Energies Commission

  • Jean-Paul CROCOMBETTE

    CEA, DEN, SRMP, Gif-sur-Yvette, France

  • Said Yagoubi

    Paris-Saclay University, CEA, CNRS, NIMBE, 91191 Gif-sur-Yvette Cedex, France

  • Thibault Charpentier

    Paris-Saclay University, CEA, CNRS, NIMBE, 91191 Gif-sur-Yvette Cedex, France

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• Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks

  ORAL

  March 7, 2023, 8:24 PM – March 7, 2023, 8:36 PM

  Presenters

  • Meiirbek Islamov

    University of Pittsburgh

  Authors

  • Meiirbek Islamov

    University of Pittsburgh

  • Hasan Babaei

    University of California, Berkeley

  • Jeffrey R Long

    University of California, Berkeley, University of California Berkeley

  • Alan J McGaughey

    Carnegie Mellon Univ

  • Diego A Gomez-Gualdron

    Colorado School of Mines

  • Christopher E Wilmer

    University of Pittsburgh

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• First principles study of the electronic structure and optical properties of the metal-organic framework Zn-MFU-4l

  ORAL

  March 7, 2023, 8:36 PM – March 7, 2023, 8:48 PM

  Presenters

  • Alex Smith

    University of California, Berkeley

  Authors

  • Alex Smith

    University of California, Berkeley

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

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• Systematic Modification of Functionality Through Free Energy Surface Tailoring

  ORAL

  March 7, 2023, 8:48 PM – March 7, 2023, 9:00 PM

  Publication: 'Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events'. Dan Mendels and Juan J. de Pablo. J. Phys. Chem. Lett. 2022, 13, 12, 2830–2837
  'Systematic Modification of Functionality in Disordered Elastic Networks Through Free Energy Surface Tailoring'. Dan Mendels, Fabian Byléhn, Timothy W. Sirk and Juan J. de Pablo. arXiv:2207.03861

  Presenters

  • Dan Mendels

    Technion

  Authors

  • Dan Mendels

    Technion

  • Fabian Byléhn

    University of Chicago

  • Timothy Sirk

    USA Army lab

  • Juan J De Pablo

    University of Chicago

  View abstract →