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

Nguyen-Cong, Kien; Willman, Jonathan T.; Gonzalez, Joseph M.; Williams, Ashley S.; Belonoshko, Anatoly B.; Moore, Stan G.; Thompson, Aidan P.; Wood, Mitchell A.; Eggert, Jon H.; Millot, Marius; Zepeda-Ruiz, Luis A.; Oleynik, Ivan I.

doi:10.1021/acs.jpclett.3c03044

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

Journal Article · Thu Jan 25 00:00:00 EST 2024 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.3c03044· OSTI ID:2316113

^[1]; Willman, Jonathan T. ^[1]; Gonzalez, Joseph M. ^[1]; Williams, Ashley S. ^[1]; Belonoshko, Anatoly B. ^[2]; Moore, Stan G. ^[3];

^[3]; Wood, Mitchell A. ^[3]; Eggert, Jon H. ^[4];

^[4]; Zepeda-Ruiz, Luis A. ^[4];

^[1]

University of South Florida, Tampa, FL (United States)
Royal Institute of Technology, Stockholm (Sweden)
Sandia National Laboratory (SNL-NM), Albuquerque, NM (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

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. Here 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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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC52-07NA27344; NA-0003910; NA-0004089; SC0023508; SC0024640; MAT198; MAT261; DMR21006

OSTI ID:: 2316113

Report Number(s):: LLNL-JRNL-855433; 1084375

Journal Information:: Journal of Physical Chemistry Letters, Vol. 15, Issue 4; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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