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

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.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC52-07NA27344; NA0003910; NA0004089; SC0023508; SC0024640

OSTI ID:: 2316113

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

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (52)

Solids Under High-Pressure Shock Compression Graham, Robert A. https://doi.org/10.1007/978-1-4613-9278-1	book	January 1993
Carbon at High Temperatures Savvatimskiy, Alexander Springer Series in Materials Science https://doi.org/10.1007/978-3-319-21350-7	book	January 2015
Modern Crystallography III Chernov, Alexander A. Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-642-81835-6	book	January 1984
Melting of corundum using conventional and two-phase molecular dynamic simulation method Belonoshko, A. B. Physics and Chemistry of Minerals, Vol. 25, Issue 2 https://doi.org/10.1007/s002690050096	journal	January 1998
Mineralogy of Super-Earth Planets Duffy, T.; Madhusudhan, N.; Lee, K. K. M. Treatise on Geophysics https://doi.org/10.1016/B978-0-444-53802-4.00053-1	book	April 2015
Nonequilibrium free-energy calculation of solids using LAMMPS Freitas, Rodrigo; Asta, Mark; de Koning, Maurice Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.10.050	journal	February 2016
Nonequilibrium free-energy calculations of fluids using LAMMPS Paula Leite, Rodolfo; de Koning, Maurice Computational Materials Science, Vol. 159 https://doi.org/10.1016/j.commatsci.2018.12.029	journal	March 2019
Melting temperature, critical nucleus size, and interfacial free energy in single FCC metals — A Molecular Dynamics study of liquid–solid phase equilibria Zepeda-Ruiz, Luis A. Journal of Crystal Growth, Vol. 603 https://doi.org/10.1016/j.jcrysgro.2022.126987	journal	February 2023
Molecular Dynamics Simulations of Shock Compressed Graphite Pineau, Nicolas The Journal of Physical Chemistry C, Vol. 117, Issue 24 https://doi.org/10.1021/jp403568m	journal	June 2013
Shock compression of diamond crystal Kondo, Ken-ichi; Ahrens, Thomas J. Geophysical Research Letters, Vol. 10, Issue 4 https://doi.org/10.1029/GL010i004p00281	journal	April 1983
The equilibrium boundary between graphite and diamond Kennedy, C. Scott; Kennedy, George C. Journal of Geophysical Research, Vol. 81, Issue 14 https://doi.org/10.1029/JB081i014p02467	journal	May 1976
The ice layer in Uranus and Neptune—diamonds in the sky? Ross, Marvin Nature, Vol. 292, Issue 5822 https://doi.org/10.1038/292435a0	journal	July 1981
C60: Buckminsterfullerene Kroto, H. W.; Heath, J. R.; O'Brien, S. C. Nature, Vol. 318, Issue 6042 https://doi.org/10.1038/318162a0	journal	November 1985
Shock-induced martensitic phase transformation of oriented graphite to diamond Erskine, D. J.; Nellis, W. J. Nature, Vol. 349, Issue 6307 https://doi.org/10.1038/349317a0	journal	January 1991
Helical microtubules of graphitic carbon Iijima, Sumio Nature, Vol. 354, Issue 6348 https://doi.org/10.1038/354056a0	journal	November 1991
Ramp compression of diamond to five terapascals Smith, R. F.; Eggert, J. H.; Jeanloz, R. Nature, Vol. 511, Issue 7509 https://doi.org/10.1038/nature13526	journal	July 2014
Nanosecond formation of diamond and lonsdaleite by shock compression of graphite Kraus, D.; Ravasio, A.; Gauthier, M. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10970	journal	March 2016
Laser-shock compression of diamond and evidence of a negative-slope melting curve Brygoo, Stéphanie; Henry, Emeric; Loubeyre, Paul Nature Materials, Vol. 6, Issue 4 https://doi.org/10.1038/nmat1863	journal	March 2007
The era of carbon allotropes Hirsch, Andreas Nature Materials, Vol. 9, Issue 11 https://doi.org/10.1038/nmat2885	journal	October 2010
Melting temperature of diamond at ultrahigh pressure Eggert, J. H.; Hicks, D. G.; Celliers, P. M. Nature Physics, Vol. 6, Issue 1 https://doi.org/10.1038/nphys1438	journal	November 2009
Formation of diamonds in laser-compressed hydrocarbons at planetary interior conditions Kraus, D.; Vorberger, J.; Pak, A. Nature Astronomy, Vol. 1, Issue 9 https://doi.org/10.1038/s41550-017-0219-9	journal	August 2017
Metastability of diamond ramp-compressed to 2 terapascals Lazicki, A.; McGonegle, D.; Rygg, J. R. Nature, Vol. 589, Issue 7843 https://doi.org/10.1038/s41586-020-03140-4	journal	January 2021
Burning plasma achieved in inertial fusion Zylstra, A. B.; Hurricane, O. A.; Callahan, D. A. Nature, Vol. 601, Issue 7894 https://doi.org/10.1038/s41586-021-04281-w	journal	January 2022
A milestone in fusion research is reached Betti, R. Nature Reviews Physics, Vol. 5, Issue 1 https://doi.org/10.1038/s42254-022-00547-y	journal	December 2022
Melting of Graphite at Very High Pressure Bundy, F. P. The Journal of Chemical Physics, Vol. 38, Issue 3 https://doi.org/10.1063/1.1733715	journal	February 1963
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression Mundy, Christopher J.; Curioni, Alessandro; Goldman, Nir The Journal of Chemical Physics, Vol. 128, Issue 18 https://doi.org/10.1063/1.2913201	journal	May 2008
Structural transformations in carbon under extreme pressure: Beyond diamond Sun, Jian; Klug, Dennis D.; Martoňák, Roman The Journal of Chemical Physics, Vol. 130, Issue 19 https://doi.org/10.1063/1.3139060	journal	May 2009
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations Zepeda-Ruiz, L. A.; Sadigh, B.; Chernov, A. A. The Journal of Chemical Physics, Vol. 147, Issue 19 https://doi.org/10.1063/1.4997595	journal	November 2017
High-precision shock equation of state measurements for metallic fluid carbon between 15 and 20 Mbar Millot, Marius; Sterne, Philip A.; Eggert, Jon H. Physics of Plasmas, Vol. 27, Issue 10 https://doi.org/10.1063/5.0007304	journal	October 2020
Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory Correa, A. A.; Bonev, S. A.; Galli, G. Proceedings of the National Academy of Sciences, Vol. 103, Issue 5 https://doi.org/10.1073/pnas.0510489103	journal	January 2006
The mechanical and strength properties of diamond Field, J. E. Reports on Progress in Physics, Vol. 75, Issue 12 https://doi.org/10.1088/0034-4885/75/12/126505	journal	November 2012
A POSSIBLE CARBON-RICH INTERIOR IN SUPER-EARTH 55 Cancri e Madhusudhan, Nikku; Lee, Kanani K. M.; Mousis, Olivier The Astrophysical Journal, Vol. 759, Issue 2 https://doi.org/10.1088/2041-8205/759/2/L40	journal	October 2012
Machine learning interatomic potential for simulations of carbon at extreme conditions Willman, Jonathan T.; Nguyen-Cong, Kien; Williams, Ashley S. Physical Review B, Vol. 106, Issue 18 https://doi.org/10.1103/PhysRevB.106.L180101	journal	November 2022
Phase transition and shock-compression parameters to 120 GPa for three types of graphite and for amorphous carbon Gust, W. H. Physical Review B, Vol. 22, Issue 10 https://doi.org/10.1103/PhysRevB.22.4744	journal	November 1980
Theoretical total-energy study of the transformation of graphite into hexagonal diamond Fahy, S.; Louie, Steven G.; Cohen, Marvin L. Physical Review B, Vol. 35, Issue 14 https://doi.org/10.1103/PhysRevB.35.7623	journal	May 1987
High-pressure structural and electronic properties of carbon Fahy, S.; Louie, Steven G. Physical Review B, Vol. 36, Issue 6 https://doi.org/10.1103/PhysRevB.36.3373	journal	August 1987
SC4: A metallic phase of carbon at terapascal pressures Scandolo, S.; Chiarotti, G. L.; Tosatti, E. Physical Review B, Vol. 53, Issue 9 https://doi.org/10.1103/PhysRevB.53.5051	journal	March 1996
Multiphase equation of state for carbon addressing high pressures and temperatures Benedict, Lorin X.; Driver, Kevin P.; Hamel, Sebastien Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.224109	journal	June 2014
Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures Martinez-Canales, Miguel; Pickard, Chris J.; Needs, Richard J. Physical Review Letters, Vol. 108, Issue 4 https://doi.org/10.1103/PhysRevLett.108.045704	journal	January 2012
Lawson Criterion for Ignition Exceeded in an Inertial Fusion Experiment Abu-Shawareb, H.; Acree, R.; Adams, P. Physical Review Letters, Vol. 129, Issue 7 https://doi.org/10.1103/PhysRevLett.129.075001	journal	August 2022
Double-Shock Compression Pathways from Diamond to BC8 Carbon Shi, Jiuyang; Liang, Zhixing; Wang, Junjie Physical Review Letters, Vol. 131, Issue 14 https://doi.org/10.1103/PhysRevLett.131.146101	journal	October 2023
Will Diamond Transform under Megabar Pressures? Yin, M. T.; Cohen, Marvin L. Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.2006	journal	June 1983
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Carbon Phase Diagram from Ab Initio Molecular Dynamics Wang, Xiaofei; Scandolo, Sandro; Car, Roberto Physical Review Letters, Vol. 95, Issue 18 https://doi.org/10.1103/PhysRevLett.95.185701	journal	October 2005
Transformation of shock-compressed graphite to hexagonal diamond in nanoseconds Turneaure, Stefan J.; Sharma, Surinder M.; Volz, Travis J. Science Advances, Vol. 3, Issue 10 https://doi.org/10.1126/sciadv.aao3561	journal	October 2017
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Shock-Wave Exploration of the High-Pressure Phases of Carbon Knudson, M. D.; Desjarlais, M. P.; Dolan, D. H. Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1165278	journal	December 2008
Modified Phases of Diamond Formed Under Shock Compression and Rapid Quenching Hirai, H.; Kondo, K. -I. Science, Vol. 253, Issue 5021 https://doi.org/10.1126/science.253.5021.772	journal	August 1991
Dissociation of CH4 at High Pressures and Temperatures: Diamond Formation in Giant Planet Interiors? Benedetti, L. R. Science, Vol. 286, Issue 5437 https://doi.org/10.1126/science.286.5437.100	journal	October 1999
Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales Nguyen-Cong, Kien; Willman, Jonathan T.; Moore, Stan G. Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis https://doi.org/10.1145/3458817.3487400	conference	November 2021
Modeling of Nucleation Processes Clouet, Emmanuel Fundamentals of Modeling for Metals Processing https://doi.org/10.31399/asm.hb.v22a.a0005410	book	December 2009
Burning plasma achieved in inertial fusion Yang, A. B. Zylstra; O. A. Hurricane; D. A. Callahan, A. L. Kritcher, J. Ralph, H. F. Robey, J. S. Ross, C. Young, K. Baker, D. Casey, T. D¨Oppner, L. Divol, M. Hohenberger, S. Le Pape, A. Pak, P. Patel, R. Tommasini, S. Ali, B. Bachmann, R. Benedetti, D. Berger, R. Betti, S. Bhandarkar, R. Bionta, N. Birge, E. Bond, D. Bradley, T. Braun, T. Briggs, M. Bruhn, H. Chen, P. Celliers, T. Chapman, C. Choate, A. Christopherson, D. Clark, E. Dewald, J. -M. Di Nicola, T. Dittrich, M. J. Edwards, M. Farrell, J. Field, D. Fittinghoff, J. Frenje, J. Gaffney, G. Grim, S. Haan, K. Hahn, G. Hall, J. Hammer, E. Hartouni, J. Heebner, V. Hernandez, H. Herrmann, M. Herrmann, D. Hinkel, J. Holder, L. B. Hopkins, W. Hsing, K. Humbird, N. Izumi, J. Jeet, M. Gatu Johnson, O. Jones, S. Kerr, S. Khan, J. Kilkenny, Y. Kim, H. Geppert Kleinrath, V. Geppert Kleinrath, J. Kline, J. Kroll, C. Kong, O. L. Landen, D. Larson, N. C. Lemos, J. Lindl, A. Mackinnon, B. MacGowan, S. Maclaren, A. MacPhee, D. Mariscal, E. Marley, L. Masse, K. Meaney, N. Meezan, P. Michel, M. Millot, J. Milovich, J. Moody, A. Moore, K. Newman, A. Nikroo, R. Nora, L. Pelz, L. Peterson, N. Rice, H. Rinderknecht, M. Rosen, M. Rubery, J. Salmonson, J. Sater, D. Schlossberg, M. Schneider, K. Sequoia, S. Shin, V. Smalyuk, B. Spears, P. Springer, M. Stadermann, S. Stoupin, D. Strozzi, C. Thomas, E. Tubman, R. Town, C. Weber, K. Widmann, C. Wild, C. Wilde, T. Woods, B. Woodworth, B. Van Wonterghem, P. Volegov, S. Harvard Dataverse https://doi.org/10.7910/dvn/5gie3y	dataset	January 2022

Similar Records

Thermal evolution of the metastable r8 and bc8 polymorphs of silicon

Journal Article · Tue Jan 27 19:00:00 EST 2015 · High Pressure Research · OSTI ID:1286830

Constant-pressure simulation of carbon in the bc8 structure

Journal Article · Sat Nov 30 23:00:00 EST 1991 · Physical Review, B: Condensed Matter; (United States) · OSTI ID:5026016

Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge

Journal Article · Sun Aug 17 20:00:00 EDT 2025 · Materials Today · OSTI ID:3002502

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BC8 post-diamond phase
carbon
diamond
metastable phases
molecular dynamics
nucleation and growth
phase transitions
super- cooled liquid

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

Citation Formats

References (52)

Similar Records

Related Subjects