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Settling the matter of the role of vibrations in the stability of high-entropy carbides

Author

Listed:
  • Marco Esters

    (Duke University
    Duke University)

  • Corey Oses

    (Duke University
    Duke University)

  • David Hicks

    (Duke University
    Duke University)

  • Michael J. Mehl

    (Duke University
    Duke University)

  • Michal Jahnátek

    (Duke University)

  • Mohammad Delower Hossain

    (The Pennsylvania State University)

  • Jon-Paul Maria

    (The Pennsylvania State University)

  • Donald W. Brenner

    (North Carolina State University)

  • Cormac Toher

    (Duke University
    Duke University)

  • Stefano Curtarolo

    (Duke University
    Duke University)

Abstract

High-entropy ceramics are attracting significant interest due to their exceptional chemical stability and physical properties. While configurational entropy descriptors have been successfully implemented to predict their formation and even to discover new materials, the contribution of vibrations to their stability has been contentious. This work unravels the issue by computationally integrating disorder parameterization, phonon modeling, and thermodynamic characterization. Three recently synthesized carbides are used as a testbed: (HfNbTaTiV)C, (HfNbTaTiW)C, and (HfNbTaTiZr)C. It is found that vibrational contributions should not be neglected when precursors or decomposition products have different nearest-neighbor environments from the high-entropy carbide.

Suggested Citation

  • Marco Esters & Corey Oses & David Hicks & Michael J. Mehl & Michal Jahnátek & Mohammad Delower Hossain & Jon-Paul Maria & Donald W. Brenner & Cormac Toher & Stefano Curtarolo, 2021. "Settling the matter of the role of vibrations in the stability of high-entropy carbides," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25979-5
    DOI: 10.1038/s41467-021-25979-5
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    Cited by:

    1. Arrigo Calzolari & Corey Oses & Cormac Toher & Marco Esters & Xiomara Campilongo & Sergei P. Stepanoff & Douglas E. Wolfe & Stefano Curtarolo, 2022. "Plasmonic high-entropy carbides," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    2. Jiaojiao Hu & Qiankun Yang & Shuya Zhu & Yong Zhang & Dingshun Yan & Kefu Gan & Zhiming Li, 2023. "Superhard bulk high-entropy carbides with enhanced toughness via metastable in-situ particles," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    3. Adam B. Peters & Dajie Zhang & Samuel Chen & Catherine Ott & Corey Oses & Stefano Curtarolo & Ian McCue & Tresa M. Pollock & Suhas Eswarappa Prameela, 2024. "Materials design for hypersonics," Nature Communications, Nature, vol. 15(1), pages 1-15, December.
    4. Bin Ouyang & Yan Zeng, 2024. "The rise of high-entropy battery materials," Nature Communications, Nature, vol. 15(1), pages 1-5, December.
    5. Wei Chen & Antoine Hilhorst & Georgios Bokas & Stéphane Gorsse & Pascal J. Jacques & Geoffroy Hautier, 2023. "A map of single-phase high-entropy alloys," Nature Communications, Nature, vol. 14(1), pages 1-10, December.

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