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Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of Carbon

  • Kien Nguyen-Cong
    Kien Nguyen-Cong
    Department of Physics, University of South Florida, Tampa, Florida 33620, United States
  • Jonathan T. Willman
    Jonathan T. Willman
    Department of Physics, University of South Florida, Tampa, Florida 33620, United States
  • Joseph M. Gonzalez
    Joseph M. Gonzalez
    Department of Physics, University of South Florida, Tampa, Florida 33620, United States
  • Ashley S. Williams
    Ashley S. Williams
    Department of Physics, University of South Florida, Tampa, Florida 33620, United States
  • Anatoly B. Belonoshko
    Anatoly B. Belonoshko
    Department of Physics, Royal Institute of Technology, 106691 Stockholm, Sweden
  • Stan G. Moore
    Stan G. Moore
    Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
  • Aidan P. Thompson
    Aidan P. Thompson
    Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
  • Mitchell A. Wood
    Mitchell A. Wood
    Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
  • Jon H. Eggert
    Jon H. Eggert
    Lawrence Livermore National Laboratory, Livermore, California 94550, United States
  • Marius Millot
    Marius Millot
    Lawrence Livermore National Laboratory, Livermore, California 94550, United States
  • Luis A. Zepeda-Ruiz
    Luis A. Zepeda-Ruiz
    Lawrence Livermore National Laboratory, Livermore, California 94550, United States
  • , and 
  • Ivan I. Oleynik*
    Ivan I. Oleynik
    Department of Physics, University of South Florida, Tampa, Florida 33620, United States
    *E-mail: [email protected]
Cite this: J. Phys. Chem. Lett. 2024, 15, 4, 1152–1160
Publication Date (Web):January 25, 2024
https://doi.org/10.1021/acs.jpclett.3c03044
Copyright © 2024 American Chemical Society

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    Abstract

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    Diamond possesses exceptional physical properties due to its remarkably strong carbon–carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental attempts, synthesis and recovery of the theoretically predicted post-diamond BC8 phase remains elusive. Through quantum-accurate multimillion atom molecular dynamics (MD) simulations, we have uncovered the extreme metastability of diamond at very high pressures, significantly exceeding its range of thermodynamic stability. We predict the post-diamond BC8 phase to be experimentally accessible only within a narrow high pressure–temperature region of the carbon phase diagram. The diamond to BC8 transformation proceeds through premelting followed by BC8 nucleation and growth in the metastable carbon liquid. We propose a double-shock compression pathway for BC8 synthesis, which is currently being explored in experiments at the National Ignition Facility.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03044.

    • Additional details, including methods and NCD sample preparation (PDF)

    • Transformation of NCD sample through full melting and solidification to BC8 (MOV)

    • Nucleation and growth of nanocrystalline BC8 in metastable carbon liquid (MOV)

    • Transparent Peer Review report available (PDF)

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