Computational Design and Discovery of Novel Materials IV

Presentations

• Guided design of alloys, strengthened via precipitation

  ORAL

  March 15, 2022, 4:00 PM – March 15, 2022, 4:12 PM

  Publication: T.M. Smith, N.A. Zarkevich, A.J. Egan, J. Stuckner, T.P. Gabb, J.W. Lawson, and M.J. Mills. "Utilizing local phase transformation strengthening for nickel-base superalloys", Commun Mater 2, 106 (2021). https://doi.org/10.1038/s43246-021-00210-6

  Presenters

  • Nikolai A Zarkevich

    NASA Ames Research Center

  Authors

  • Nikolai A Zarkevich

    NASA Ames Research Center

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• Towards Accurate and Efficient Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from First Principles

  ORAL

  March 15, 2022, 4:12 PM – March 15, 2022, 4:24 PM

  Presenters

  • Zhigang Wu

    NASA Ames Research Center

  Authors

  • Zhigang Wu

    NASA Ames Research Center

  • Hessam Malmir

    KBR, NASA Ames Research Center

  • John Lawson

    NASA Ames Research Center

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• Electronic analysis of sigma phase destabilization in a family of compositionally complex ferritic stainless steel substitutes.

  ORAL

  March 15, 2022, 4:24 PM – March 15, 2022, 4:36 PM

  Presenters

  • Anna Soper

    Harvey Mudd College

  Authors

  • Anna Soper

    Harvey Mudd College

  • Savanah Diaz

    Harvey Mudd College

  • Holly Frank

    Harvey Mudd College

  • Jonas Kaufman

    University of California, Santa Barbara

  • Adam Shaw

    Caltech

  • Kevin Laws

    University of New South Wales

  • Lori Bassman

    Harvey Mudd College

  • Aurora Pribram-Jones

    University of California, Merced, University of CA, Merced

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• Role of alloying on tunability of martensitic phase transformation in multi-principal element alloys

  ORAL

  March 15, 2022, 4:36 PM – March 15, 2022, 4:48 PM

  Publication: P. Singh et al, Martensitic Transformation in FexMn80-xCo10Cr10 High-Entropy Alloy, Phys. Rev. Lett. 127, 115704 (2021).<br>P. Singh et al, Atomic short-range order and incipient long-range order in high-entropy alloys, Phys. Rev. B 91, 224204 (2015).

  Presenters

  • Prashant Singh

    Ames Lab

  Authors

  • Prashant Singh

    Ames Lab

  • Sezer Picak

    Texas A&M University

  • Aayush Sharma

    Ames Laboratory

  • YI Chumlyakov

    Tomsk State University

  • Raymundo Arroyave

    Texas A&M University

  • Ibrahim Karaman

    Texas A&M University

  • Duane D Johnson

    Ames Laboratory

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• Mechanisms of CO₂and H₂O co-adsorption in pyrazine-linked hybrid ultramicroporous materials

  ORAL

  March 15, 2022, 4:48 PM – March 15, 2022, 5:00 PM

  Presenters

  • Saif Ullah

    Wake Forest University

  Authors

  • Saif Ullah

    Wake Forest University

  • Kui Tan

    University of Texas at Dallas

  • Timo Thonhauser

    Wake Forest University

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• Tuning molecular adsorption in metal-organic frameworks through coadsorption and temperature-dependent diffusion barriers

  ORAL

  March 15, 2022, 5:00 PM – March 15, 2022, 5:12 PM

  Publication: E. Chapman, S. Ullah, H. Wang, L. Feng, K. Wang, H.-C. Zhou, J. Li, T. Thonhauser, and K. Tan, ACS Appl. Mater. Interfaces 13, 43661 (2021), DOI: 10.1021/acsami.1c11876.<br>K. Tan, S. Jensen, H. Wang, L. Feng, K. Wei, H.-C. Zhou, J. Li, and T. Thonhauser, Angew. Chem. Int. Ed. 59, 18468 (2020), DOI: 10.1002/anie.202007766.

  Presenters

  • Timo Thonhauser

    Wake Forest University

  Authors

  • Timo Thonhauser

    Wake Forest University

  • Saif Ullah

    Wake Forest University

  • Eric Chapman

    Wake Forest University

  • Kui Tan

    University of Texas at Dallas

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• Impact of defects and charge doping on O2 binding in the metal-organic framework Fe2(bdp)3 from first principles

  ORAL

  March 15, 2022, 5:12 PM – March 15, 2022, 5:24 PM

  Presenters

  • Alex Smith

    University of California, Berkeley

  Authors

  • Alex Smith

    University of California, Berkeley

  • Kaitlyn Engler

    Dept of Chemical Engineering, UC Berkeley

  • Kennedy McCone

    Dept. of Chemistry, UC-Berkeley

  • Lena Funke

    Dept. of Chemistry, UC-Berkeley

  • Jeffrey Long

    Dept. of Chemistry, UC-Berkeley; Materials Sciences Division, LBNL

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano

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• Defect Termination in the UiO-66 Family of Metal–Organic Frameworks: The Role of Water and Modulator

  ORAL

  March 15, 2022, 5:24 PM – March 15, 2022, 5:36 PM

  Publication: J. Am. Chem. Soc. 2021, 143, 6328−6332.<br>DOI: 10.1021/jacs.1c01408

  Presenters

  • Haardik Pandey

    Wake Forest University

  Authors

  • Haardik Pandey

    Wake Forest University

  • Kui Tan

    University of Texas at Dallas

  • Timo Thonhauser

    Wake Forest University

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• Data-driven materials discovery for the solar production of hydrogen

  ORAL · Invited

  March 15, 2022, 5:36 PM – March 15, 2022, 6:12 PM

  Presenters

  • Ismaila Dabo

    Pennsylvania State University

  Authors

  • Ismaila Dabo

    Pennsylvania State University

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• AI-driven study of carbon-dioxide activation on semiconductor oxides.

  ORAL

  March 15, 2022, 6:12 PM – March 15, 2022, 6:24 PM

  Presenters

  • Aliaksei Mazheika

    Technical University of Berlin

  Authors

  • Aliaksei Mazheika

    Technical University of Berlin

  • Yanggang Wang

    University of Shenzhen, China

  • Rosendo Valero

    University of Barcelona

  • Francesc Viñes

    University of Barcelona

  • Francesc Illas

    University of Barcelona

  • Luca M Ghiringhelli

    Fritz Haber Institute, Fritz-Haber-Institute, MPS, Berlin, Germany, Fritz-Haber Institute, NOMAD Laboratory at the Fritz Haber Institute and Humboldt University

  • Sergey V Levchenko

    Skoltech, Moscow, Russia

  • Matthias Scheffler

    NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Fritz-Haber Institute, The NOMAD Laboratory at the Fritz Haber Institute of the MPG

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• Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries

  ORAL

  March 15, 2022, 6:24 PM – March 15, 2022, 6:36 PM

  Publication: F. Keshavarz, M. Kadek, B. Barbiellini, A. Bansil, Condensed Matter, 6, 22 (2021).

  Presenters

  • Fatemeh Keshavarz

    LUT University

  Authors

  • Bernardo Barbiellini

    LUT University, Northeastern University, Northeastern University, LUT University & Northeastern University

  • Fatemeh Keshavarz

    LUT University

  • Marius Kadek

    Northeastern University

  • Arun Bansil

    Northeastern University, Department of Physics, Northeastern University, USA

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• Computational Design and Validation of Polymer Membranes with high CO₂ Permeability

  ORAL

  March 15, 2022, 6:36 PM – March 15, 2022, 6:48 PM

  Presenters

  • Hsianghan Hsu

    IBM Research - Tokyo

  Authors

  • Hsianghan Hsu

    IBM Research - Tokyo

  • Ronaldo Giro

    IBM Research, Rio de Janeiro, RJ, Brazil, IBM Research - Brazil

  • Akihiro Kishimoto

    IBM Research - Tokyo

  • Lisa Hamada

    IBM Research - Tokyo

  • Seiji Takeda

    IBM Research - Tokyo

  • Mathias B Steiner

    IBM Research, Rio de Janeiro, RJ, Brazil, IBM Research - Brazil

  View abstract →