Detonation-induced transformation of graphite to hexagonal diamond

Stavrou, Elissaios; Bagge-Hansen, Michael; Hammons, Joshua A.; Nielsen, Michael H.; Steele, Bradley A.; Xiao, Penghao; Kroonblawd, Matthew P.; Nelms, Matthew D.; Shaw, William L.; Bassett, Will; Bastea, Sorin; Lauderbach, Lisa M.; Hodgin, Ralph L.; Perez-Marty, Nicholas A.; Singh, Saransh; Das, Pinaki; Li, Yuelin; Schuman, Adam; Sinclair, Nicholas; Fezzaa, Kamel; Deriy, Alex; Leininger, Lara D.; Willey, Trevor M.

doi:10.1103/physrevb.102.104116

Title: Detonation-induced transformation of graphite to hexagonal diamond

Journal Article · Tue Sep 29 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.104116· OSTI ID:1756096

^[1]; Bagge-Hansen, Michael ^[1]; Hammons, Joshua A. ^[1];

^[1];

^[1]; Kroonblawd, Matthew P. ^[1]; Nelms, Matthew D. ^[1];

^[1]; Bassett, Will ^[1]; Bastea, Sorin ^[1]; Lauderbach, Lisa M. ^[1]; Hodgin, Ralph L. ^[1]; Perez-Marty, Nicholas A. ^[1];

^[1]; Das, Pinaki ^[2]; Li, Yuelin ^[3]; Schuman, Adam ^[2];

^[2];

^[4] more »

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics
Washington State Univ., Pullman, WA (United States). Inst. for Shock Physics; Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

In this work, we explore the structural evolution of highly oriented pyrolytic graphite (HOPG) under detonation-induced shock conditions using in situ synchrotron x-ray diffraction in the ns timescale. We observe the formation of hexagonal diamond (lonsdaleite) at pressures above 50 GPa, in qualitative agreement with recent gas gun experiments. First-principles density functional calculations reveal that under uniaxial compression, the energy barrier for the transition toward hexagonal diamond is lower than that for cubic diamond. Finally, no indication of cubic diamond formation was observed up to >70 GPa.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC02-06CH11357; AC52-07NA27344; 18-SI-004; NA0002442; AC0206CH11357; NA0003957

OSTI ID:: 1756096

Alternate ID(s):: OSTI ID: 1669243; OSTI ID: 1680030

Report Number(s):: LLNL-JRNL-812742; 162668; TRN: US2206001

Journal Information:: Physical Review B, Vol. 102, Issue 10; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (43)

Novel Phase Transformation in ZnO Nanowires under Tensile Loading Kulkarni, Ambarish J.; Zhou, Min; Sarasamak, Kanoknan Physical Review Letters, Vol. 97, Issue 10 https://doi.org/10.1103/PhysRevLett.97.105502	journal	September 2006
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Direct Conversion of Graphite to Diamond in Static Pressure Apparatus Bundy, F. P. Science, Vol. 137, Issue 3535 https://doi.org/10.1126/science.137.3535.1057	journal	September 1962
Four superhard carbon allotropes: a first-principles study He, Chaoyu; Sun, Lizhong; Zhang, Chunxiao Physical Chemistry Chemical Physics, Vol. 14, Issue 23 https://doi.org/10.1039/c2cp40531h	journal	January 2012
Measurement of carbon condensates using small-angle x-ray scattering during detonation of the high explosive hexanitrostilbene Bagge-Hansen, M.; Lauderbach, L.; Hodgin, R. Journal of Applied Physics, Vol. 117, Issue 24 https://doi.org/10.1063/1.4922866	journal	June 2015
A new family of sp ³ -hybridized carbon phases Xu, Ning; Li, Jian-Fu; Huang, Bo-Long Chinese Physics B, Vol. 25, Issue 1 https://doi.org/10.1088/1674-1056/25/1/016103	journal	January 2016
Communication: From graphite to diamond: Reaction pathways of the phase transition Xiao, Penghao; Henkelman, Graeme The Journal of Chemical Physics, Vol. 137, Issue 10 https://doi.org/10.1063/1.4752249	journal	September 2012
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
�ber die Kristallstruktur des Graphits Hassel, O.; Mark, H. Zeitschrift f�r Physik, Vol. 25, Issue 1 https://doi.org/10.1007/BF01327534	journal	December 1924
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Superhard Monoclinic Polymorph of Carbon Li, Quan; Ma, Yanming; Oganov, Artem R. Physical Review Letters, Vol. 102, Issue 17 https://doi.org/10.1103/PhysRevLett.102.175506	journal	April 2009
Denser than diamond: Ab initio search for superdense carbon allotropes Zhu, Qiang; Oganov, Artem R.; Salvadó, Miguel A. Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.193410	journal	May 2011
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite Kroonblawd, Matthew P.; Goldman, Nir Physical Review B, Vol. 97, Issue 18 https://doi.org/10.1103/PhysRevB.97.184106	journal	May 2018
Detonation synthesis of carbon nano-onions via liquid carbon condensation Bagge-Hansen, M.; Bastea, S.; Hammons, J. A. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11666-z	journal	August 2019
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
Time resolved small angle X-ray scattering experiments performed on detonating explosives at the advanced photon source: Calculation of the time and distance between the detonation front and the x-ray beam Gustavsen, R. L.; Dattelbaum, D. M.; Watkins, E. B. Journal of Applied Physics, Vol. 121, Issue 10 https://doi.org/10.1063/1.4978036	journal	March 2017
Bonding Changes in Compressed Superhard Graphite Mao, W. L. Science, Vol. 302, Issue 5644 https://doi.org/10.1126/science.1089713	journal	October 2003
Hexagonal Diamond—A New Form of Carbon Bundy, F. P.; Kasper, J. S. The Journal of Chemical Physics, Vol. 46, Issue 9 https://doi.org/10.1063/1.1841236	journal	May 1967
Instabilities in cubic diamond under non-hydrostatic compressive stress Wen, Bin; Bucknum, Michael J.; Zhao, Jijun Diamond and Related Materials, Vol. 17, Issue 7-10 https://doi.org/10.1016/j.diamond.2008.01.072	journal	July 2008
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Resolving Detonation Nanodiamond Size Evolution and Morphology at Sub-Microsecond Timescales during High-Explosive Detonations Hammons, Joshua A.; Nielsen, Michael H.; Bagge-Hansen, Michael The Journal of Physical Chemistry C, Vol. 123, Issue 31 https://doi.org/10.1021/acs.jpcc.9b02692	journal	July 2019
Hexagonal Diamonds in Meteorites: Implications Hanneman, R. E.; Strong, H. M.; Bundy, F. P. Science, Vol. 155, Issue 3765 https://doi.org/10.1126/science.155.3765.995	journal	February 1967
Role of graphite crystal structure on the shock-induced formation of cubic and hexagonal diamond Volz, Travis J.; Turneaure, Stefan J.; Sharma, Surinder M. Physical Review B, Vol. 101, Issue 22 https://doi.org/10.1103/PhysRevB.101.224109	journal	June 2020
An ab initio study on the transition paths from graphite to diamond under pressure Dong, Xiao; Zhou, Xiang-Feng; Qian, Guang-Rui Journal of Physics: Condensed Matter, Vol. 25, Issue 14 https://doi.org/10.1088/0953-8984/25/14/145402	journal	March 2013
Dynamic experiment using IMPULSE at the Advanced Photon Source Jensen, B. J.; Ramos, K. J.; Iverson, A. J. Journal of Physics: Conference Series, Vol. 500, Issue 4 https://doi.org/10.1088/1742-6596/500/4/042001	journal	May 2014
Crystal structure of graphite under room-temperature compression and decompression Wang, Yuejian; Panzik, Joseph E.; Kiefer, Boris Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00520	journal	July 2012
Carbon nitride frameworks and dense crystalline polymorphs Pickard, Chris J.; Salamat, Ashkan; Bojdys, Michael J. Physical Review B, Vol. 94, Issue 9 https://doi.org/10.1103/PhysRevB.94.094104	journal	September 2016
Shock‐induced martensitic transformation of highly oriented graphite to diamond Erskine, David J.; Nellis, William J. Journal of Applied Physics, Vol. 71, Issue 10 https://doi.org/10.1063/1.350633	journal	May 1992
Nanocrystalline hexagonal diamond formed from glassy carbon Shiell, Thomas. B.; McCulloch, Dougal G.; Bradby, Jodie E. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep37232	journal	November 2016
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Lattice Constant of Diamond and the C–C Single Bond Riley, D. P. Nature, Vol. 153, Issue 3889 https://doi.org/10.1038/153587b0	journal	May 1944
A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces Kroonblawd, Matthew P.; Mathew, Nithin; Jiang, Shan Computer Physics Communications, Vol. 207 https://doi.org/10.1016/j.cpc.2016.07.007	journal	October 2016
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration Prescher, Clemens; Prakapenka, Vitali B. High Pressure Research, Vol. 35, Issue 3 https://doi.org/10.1080/08957959.2015.1059835	journal	May 2015
Graphite to Diamond: Origin for Kinetics Selectivity Xie, Yao-Ping; Zhang, Xiao-Jie; Liu, Zhi-Pan Journal of the American Chemical Society, Vol. 139, Issue 7 https://doi.org/10.1021/jacs.6b11193	journal	February 2017
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K Birch, Francis Journal of Geophysical Research, Vol. 83, Issue B3, p. 1257-1268 https://doi.org/10.1029/JB083iB03p01257	journal	January 1978
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
POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns Kraus, W.; Nolze, G. Journal of Applied Crystallography, Vol. 29, Issue 3, p. 301-303 https://doi.org/10.1107/S0021889895014920	journal	June 1996
Real-time, high-resolution x-ray diffraction measurements on shocked crystals at a synchrotron facility Gupta, Y. M.; Turneaure, Stefan J.; Perkins, K. Review of Scientific Instruments, Vol. 83, Issue 12 https://doi.org/10.1063/1.4772577	journal	December 2012
X-ray imaging and 3D reconstruction of in-flight exploding foil initiator flyers Willey, T. M.; Champley, K.; Hodgin, R. Journal of Applied Physics, Vol. 119, Issue 23 https://doi.org/10.1063/1.4953681	journal	June 2016
Powder pattern indexing with the dichotomy method Boultif, Ali; Louër, Daniel Journal of Applied Crystallography, Vol. 37, Issue 5 https://doi.org/10.1107/S0021889804014876	journal	September 2004
Nucleation mechanism for the direct graphite-to-diamond phase transition Khaliullin, Rustam Z.; Eshet, Hagai; Kühne, Thomas D. Nature Materials, Vol. 10, Issue 9 https://doi.org/10.1038/nmat3078	journal	July 2011
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
Evolution of Carbon Clusters in the Detonation Products of the Triaminotrinitrobenzene (TATB)-Based Explosive PBX 9502 Watkins, Erik B.; Velizhanin, Kirill A.; Dattelbaum, Dana M. The Journal of Physical Chemistry C, Vol. 121, Issue 41 https://doi.org/10.1021/acs.jpcc.7b05637	journal	October 2017

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Title: Detonation-induced transformation of graphite to hexagonal diamond

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