Computational Design, Understanding and Discovery of Novel Materials III

Presentations

• Machine Learning of Phase Diagrams

  ORAL · Invited

  March 7, 2023, 3:00 PM – March 7, 2023, 3:36 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, 3:36 PM – March 7, 2023, 3:48 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, 3:48 PM – March 7, 2023, 4:00 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, 4:00 PM – March 7, 2023, 4:12 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, 4:12 PM – March 7, 2023, 4:24 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, 4:24 PM – March 7, 2023, 4:36 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, 4:36 PM – March 7, 2023, 4:48 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, 4:48 PM – March 7, 2023, 5:00 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, 5:00 PM – March 7, 2023, 5:12 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, 5:12 PM – March 7, 2023, 5:24 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, 5:24 PM – March 7, 2023, 5:36 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, 5:36 PM – March 7, 2023, 5:48 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, 5:48 PM – March 7, 2023, 6:00 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 →