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Machine Learning, High Throughput, and Materials Discovery

ORAL · MAR-C40 · ID: 3096528

Presentations

  • Developing accurate and efficient machine-learning potentials to bridge the gap between theory and experiments for understanding short-range order in complex semiconductor alloys

    ORAL

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    Publication: [1] Boxiao Cao, Shuda Chen, Xiaochen Jin, and Tianshu Li, "Short-range order in GeSn alloy", ACS Applied Materials & Interfaces, 12, 57245 (2020). <br>https://doi.org/10.1021/acsami.0c18483<br><br>[2] Xiaochen Jin, Shuda Chen, and Tianshu Li, "Short-range Order in SiSn Alloy Enriched by Second Nearest-neighbor Repulsion", Physical Review Materials 5, 104606 (2021)<br>https://doi.org/10.1103/PhysRevMaterials.5.104606 <br><br>[3] Xiaochen Jin, Shunda Chen, Tianshu Li, "Coexistence of two types of short-range order in Si–Ge–Sn medium-entropy alloys", Communications Materials 3, 66 (2022)<br>https://www.nature.com/articles/s43246-022-00289-5<br><br>[4] Shunda Chen, Xiaochen Jin, Wanyu Zhao, and Tianshu Li, "Intricate short-range order in GeSn alloys revealed by atomistic simulations with highly accurate and efficient machine-learning potentials", Physical Review Materials 8, 043805 (2024) https://doi.org/10.1103/PhysRevMaterials.8.043805 <br><br>[5] Yunfan Liang, Shunda Chen, Xiaochen Jin, Damien West, Shui-Qing Yu, Tianshu Li, and Shengbai Zhang, "Group IV topological quantum alloy and the role of short-range order: the case of Ge-rich Ge1-xPbx", npj Computational Materials 10, 82 (2024)<br>https://www.nature.com/articles/s41524-024-01271-0 <br><br>[6] Xiaochen Jin, Shunda Chen, and Tianshu Li, "Enabling type I lattice-matched heterostructures in SiGeSn alloys through engineering composition and short-range order: A first-principles perspective", IEEE Journal of Selected Topics in Quantum Electronics (2024) https://doi.org/10.1109/JSTQE.2024.3419713 <br><br>[7] Shang Liu, Yunfan Liang, Haochen Zhao, Nirosh M. Eldos, Jin-Hee Bae, Omar Concepcion, Xiaochen Jin, Shunda Chen, Alejandra Cuervo Covian, Xiaoxin Wang, Tianshu Li, Yuping Zeng, Dan Buca, Shui-Qing Yu, Gregory J. Salamo, Shengbai Zhang, Jifeng Liu, "Comparison of short-range order in GeSn grown by molecular beam epitaxy and chemical vapor deposition", under review in Materials Today Nano. <br>https://doi.org/10.48550/arXiv.2407.02767 <br><br>[8] Shang Liu#, Shunda Chen#, Jin-Hee Bae, Omar Concepcion, Xiaochen Jin, Ilias Bikmukhametov, Alejandra Cuervo Covian, Xiaoxin Wang, Cory T. Cline, Austin Akey, Haochen Zhao, Yuping Zeng, Jonathan D. Poplawsky, Tianshu Li, Dan Buca, Shui-Qing Yu, Jifeng Liu, "Atomic short-range order in SiGeSn alloys", under review in Nature Communications. https://doi.org/10.21203/rs.3.rs-4909892/v1 <br><br>[9] Lilian M Vogl#, Shunda Chen#, Peter Schweizer, Xiaochen Jin, Shui-Qing Yu, Jifeng Liu, Tianshu Li, Andrew M Minor, "Identification of Short-Range Order Motifs", submitted to Science. <br>

    Presenters

    • Shunda Chen

      George Washington University

    Authors

    • Shunda Chen

      George Washington University

    • Xiaochen Jin

      George Washington University

    • Lilian Vogl

      University of California, Berkeley

    • Shang Liu

      Dartmouth College

    • Shui-Qing Yu

      University of Arkansas

    • Jifeng Liu

      Dartmouth College

    • Andrew M Minor

      University of California, Berkeley

    • Tianshu Li

      George Washington University

    View abstract →

  • Novel fast Li-ion conductors for solid-state electrolytes from first-principles

    ORAL

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    Publication: Novel fast Li-ion conductors for solid-state electrolytes from first-principles. Tushar Thakur, Loris Ercole and Nicola Marzari; to be submitted 2025

    Presenters

    • Tushar Thakur

      Ecole Polytechnique Federale de Lausanne

    Authors

    • Tushar Thakur

      Ecole Polytechnique Federale de Lausanne

    • Loris Ercole

      Ecole Polytechnique Federale de Lausanne

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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  • MC3D: The Materials Cloud FAIR and full-provenance first-principles database of experimentally known inorganics

    ORAL

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    Publication: Automated protocols and workflows for a curated database of computed electronic<br>ground states of three-dimensional crystal structures (in-preparation)

    Presenters

    • Michail Minotakis

      Paul Scherrer Institut (PSI)

    Authors

    • Michail Minotakis

      Paul Scherrer Institut (PSI)

    • Marnik Bercx

      Paul Scherrer Institut (PSI)

    • Timo Reents

      Paul Scherrer Institut (PSI)

    • Sebastiaan P Huber

      École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne (EPFL)

    • Kristjan Eimre

      Ecole Polytechnique Federale de Lausanne (EPFL)

    • Flaviano José dos Santos

      Paul Scherrer Institut, Paul Scherrer Institut (PSI)

    • Gabriel M Nascimento

      Ecole Polytechnique Federale de Lausanne (EPFL)

    • Davide Grassano

      Ecole Polytechnique Federale de Lausanne (EPFL)

    • Giovanni Pizzi

      Paul Scherrer Institute, Paul Scherrer Institut, Materials software and data group, Paul Scherrer Institut (PSI)

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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  • The electronic-structure genome of inorganic crystals

    ORAL

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    Publication: [1] J. Qiao, G. Pizzi and N. Marzari, npj Comput Mater 9, 208 (2023).<br>[2] J. Qiao, G. Pizzi and N. Marzari, npj Comput Mater 9, 206 (2023).

    Presenters

    • Junfeng Qiao

      École Polytechnique Fédérale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL)

    Authors

    • Junfeng Qiao

      École Polytechnique Fédérale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL)

    • Giovanni Pizzi

      Paul Scherrer Institute, Paul Scherrer Institut, Materials software and data group, Paul Scherrer Institut (PSI)

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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  • Hubbard corrections from first-principles made easy via automated and reproducible workflows

    ORAL

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    Presenters

    • Lorenzo Bastonero

      University of Bremen

    Authors

    • Lorenzo Bastonero

      University of Bremen

    • Cristiano Malica

      University of Bremen

    • Eric Macke

      University of Bremen

    • Marnik Bercx

      Paul Scherrer Institute, École Polytechnique Fédérale de Lausanne

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

    • Iurii Timrov

      Paul Scherrer Institut, Paul Scherrer Institute

    • Sebastiaan P Huber

      École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne (EPFL)

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  • Orchestrating Interatomic Potential Training and Analysis

    ORAL

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    Presenters

    • Kyle M Bushick

      Lawrence Livermore National Laboratory

    Authors

    • Kyle M Bushick

      Lawrence Livermore National Laboratory

    • Fikret Aydin

      Lawrence Livermore National Laboratory

    • Josh Vita

      Lawrence Livermore National Laboratory

    • Nathan Keilbart

      Lawrence Livermore National Laboratory

    • Logan Williams

      Lawrence Livermore National Laboratory

    • Eric Fuemmeler

      University of Minnesota

    • Amit Gupta

      University of Minnesota

    • Claire Waters

      University of Minnesota

    • Ilia Nikiforov

      University of Minnesota

    • Yonatan Kurniawan

      Brigham Young University

    • Ellad B Tadmor

      University of Minnesota

    • Tomas Oppelstrup

      Lawrence Livermore National Laboratory

    • Vincenzo Lordi

      Lawrence Livermore National Laboratory

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  • Automated computational workflows for muon spin spectroscopy

    ORAL

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    Publication: IJ Onuorah et al., arXiv preprint arXiv:2408.16722 (2024)

    Presenters

    • Miki Bonacci

      Paul Scherrer Institut

    Authors

    • Miki Bonacci

      Paul Scherrer Institut

    • Ifeanyi J Onuorah

      University of Parma

    • Muhammad M Isah

      University of Bologna

    • Marcello Mazzani

      University of Parma

    • Roberto De Renzi

      University of Parma

    • Giovanni Pizzi

      Paul Scherrer Institute, Paul Scherrer Institut, Materials software and data group, Paul Scherrer Institut (PSI)

    • Pietro Bonfa

      University of Parma

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  • Screening of Energy-Degenerate Polymorphic Crystals A<sub>2</sub>M<sub>2</sub>M'Q<sub>4</sub>: A New Strategy for Achieving Ultralow Thermal Conductivity

    ORAL

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    Publication: 1. Zhi Li, Yukun Liu, Michael Viti, Shima Shahabfar, Vinayak Dravid, Mercouri G. Kanatzidis, and Christopher Wolverton. Screening of Energy-Degenerate Polymorphic Crystals A2M2M'Q4: A New Strategy for Achieving Ultralow Thermal Conductivity. (In preparation)

    Presenters

    • Zhi Li

      Northwestern University

    Authors

    • Zhi Li

      Northwestern University

    • Yukun Liu

      Northwestern University

    • Michael Viti

      Northwestern University

    • Shima Shahabfar

      Northwestern University

    • Vinayak D. Dravid

      Northwestern University

    • Mercouri G Kanatzidis

      Northwestern University, Department of Chemistry, Northwestern University

    • Christopher M Wolverton

      Northwestern University

    View abstract →