Molecular dynamics simulations of shock compressed graphite

Journal of Physical Chemistry C

Volumn 117, Issue 24, 2013, Pages 12778-12786

  Pineau, Nicolas ^a  

^a CEA DAM DIF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSION RATES; DIAMOND MELTING; EXPERIMENTAL DATUM; HEXAGONAL DIAMOND; MOLECULAR DYNAMICS SIMULATIONS; REGRAPHITIZATION; SHOCK COMPRESSIONS; TRANSITION MECHANISM;

COMPUTER SIMULATION; GRAPHITE; MELTING; MOLECULAR DYNAMICS;

DIAMONDS;

EID: 84879438631     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403568m     Document Type: Article

References (50)

1. Hubbard, W. B. Interiors of Giant Planets Science 1981, 214, 145-149
2. Seager, S.; Kuchner, M.; Hier-Majumder, C. A.; Militzer, B. Mass-Radius Relationships for Solid Exoplanets Astrophys. J. 2007, 669, 1279-1297
3. Madhusudhan, N.; Lee, K. K. M.; Mousis, O. A Possible Carbon-Rich Interior in Super-Earth 55 Cancri e Astrophys. J., Lett. 2012, 759, L40
4. Kenkmann, T.; Hornemann, U.; Stöffler, D. Experimental Shock Synthesis of Diamonds in a Graphite Gneiss Meteorit. Planet. Sci. 2005, 40, 1299-1310
5. Ferroir, T.; Dubrovinsky, L.; El Goresy, A.; Simionovici, A.; Nakamura, T.; Gillet, P. Carbon Polymorphism in Shocked Meteorites: Evidence for New Natural Ultrahard Phases Earth Planet. Sci. Lett. 2010, 290, 150-154
6. Bundy, F. P. Melting of Graphite at Very High Pressure J. Chem. Phys. 1963, 38, 618-630
7. Bundy, F. P. Direct Conversion of Graphite to Diamond in Static-Pressure Apparatus J. Chem. Phys. 1963, 38, 631-643
8. Pavlovskii, M. N. Shock Compression of Diamond. Sov Phys. Solid State 1971, 13, 741
9. Bradley, D. K.; Eggert, J. H.; Hicks, D. G.; Celliers, P. M.; Moon, S. J.; Cauble, R. C.; Collins, G. W. Shock Compressing Diamond to a Conducting Fluid Phys. Rev. Lett. 2004, 93, 195506
10. Nagao, H. Hugoniot Measurement of Diamond Under Laser Shock Compression up to 2 TPa Phys. Plasmas 2006, 13, 052705
11. Brygoo, S.; Henry, E.; Loubeyre, P.; Eggert, J.; Koenig, M.; Loupias, B.; Benuzzi-Mounaix, A.; Le Gloahec, M. R. Laser-Shock Compression of Diamond and Evidence of a Negative-Slope Melting Curve Nat. Mater. 2007, 6, 274-277
12. Hicks, D. G.; Boehly, T. R.; Celliers, P. M.; Bradley, D. K.; Eggert, J. H.; McWilliams, R. S.; Jeanloz, R.; Collins, G. W. High-Precision Measurements of the Diamond Hugoniot in and Above the Melt Region Phys. Rev. B 2008, 78, 174102
13. Dewaele, A.; Datchi, F.; Loubeyre, P.; Mezouar, M. High Pressure-High Temperature Equations of State of Neon and Diamond Phys. Rev. B 2008, 77, 094106
14. Knudson, M. D.; Desjarlais, M. P.; Dolan, D. H. Shock-Wave Exploration of the High-Pressure Phases of Carbon Science 2008, 322, 1822-1825
15. Bradley, D. K.; Eggert, J. H.; Smith, R. F.; Prisbrey, S. T.; Hicks, D. G.; Braun, D. G.; Biener, J.; Hamza, A. V.; Rudd, R. E.; Collins, G. W. Diamond at 800 GPa Phys. Rev. Lett. 2009, 102, 075503
16. Eggert, J. H.; Hicks, D. G.; Celliers, P. M.; Bradley, D. K.; McWilliams, R. S.; Jeanloz, R.; Miller, J. E.; Boehly, T. R.; Collins, G. W. Melting Temperature of Diamond at Ultrahigh Pressure Nat. Phys. 2010, 6, 40-43
17. McWilliams, R. S.; Eggert, J. H.; Hicks, D. G.; Bradley, D. K.; Celliers, P. M.; Spaulding, D. K.; Boehly, T. R.; Collins, G. W.; Jeanloz, R. Strength Effects in Diamond Under Shock Compression from 0.1 to 1 TPa Phys. Rev. B 2010, 81, 014111
18. Lang, J. M., Jr.; Gupta, Y. M. Strength and Elastic Deformation of Natural and Synthetic Diamond Crystals Shock Compressed along [100] J. Appl. Phys. 2010, 107, 113538
19. Blase, X.; Gillet, P.; San Miguel, A.; Mélinon, P. Exceptional Ideal Strength of Carbon Clathrates Phys. Rev. Lett. 2004, 92, 215505
20. Wen, B.; Zhao, J.; Bucknum, M. J.; Yao, P.; Li, T. First-Principles Studies of Diamond Polytypes Diamond Relat. Mater. 2008, 17, 356-364
21. Goldman, N.; Fried, L. E. Extending the Density Functional Tight-Binding Method to Carbon Under Extreme Conditions J. Phys. Chem. C 2012, 116, 2198-2204
22. Zybin, S. V.; Elert, M. L.; White, C. T. Orientation Dependence of Shock-Induced Chemistry in Diamond Phys. Rev. B 2002, 66, 220102
23. Marks, N. A.; Lattemann, M.; McKenzie, D. R. Nonequilibrium Route to Nanodiamond with Astrophysical Implications Phys. Rev. Lett. 2012, 108, 075503
24. Perriot, R.; Lin, Y.; Zhakhovsky, V. V.; Pineau, N.; Los, J. H.; Maillet, J.-B.; Soulard, L.; White, C. T.; Oleynik, I. I. Shock Compression of Diamond: Molecular Dynamics Simulations using Different Interatomic Potentials AIP Conf. Proc. 2012, 1426, 1175-1178
25. Khaliullin, R. Z.; Eshet, H.; Kuhne, T. D.; Behler, J.; Parrinello, M. Nucleation Mechanism for the Direct Graphite-to-Diamond Phase Transition Nat. Mater. 2011, 10, 693-697
26. Alder, B. J.; Christian, R. H. Behavior of Strongly Shocked Carbon Phys. Rev. Lett. 1961, 7, 367-369
27. Gust, W. H. Phase Transition and Shock Compression Parameters to 120 GPa for 3 Types of Graphite and for Amorphous Carbon Phys. Rev. B 1980, 22, 4744-4756
28. Erskine, D. J.; Nellis, W. J. Shock-Induced Martensitic Phase-Transformation of Oriented Graphite to Diamond Nature 1991, 349, 317-319
29. Hirai, H.; Kukino, S.; Kondo, K. Predominant Parameters in the Shock Induced Transition from Graphite to Diamond J. Appl. Phys. 1995, 78, 3052-3059
30. Zhuk, A. Z.; Borodina, T. I.; Fortov, V. E.; Lash, A. A.; Val'Iano, G. E. Shock Metamorphism of the Graphite Quasimonocrystal High Pressure Res. 1997, 15, 245-254
31. Nellis, W. J.; Mitchell, A. C.; McMahan, A. K. Carbon at Pressures in the Range 0.1-1 TPa (10 Mbar) J. Appl. Phys. 2001, 90, 696-698
32. Yamada, K.; Tanabe, Y. Shock Induced Phase Transition of Oriented Pyrolytic Graphite to Diamond at Pressures up to 15 GPa Carbon 2002, 40, 261-269
33. Kanel', G. I.; Bezruchko, G. S.; Savinykh, A. S.; Razorenov, S. V.; Milyavskii, V. V.; Khishchenko, K. V. Submicrosecond Polymorphic Transformations Accompanying Shock Compression of Graphite High Temp. 2010, 48, 806-814
34. Mundy, C. J.; Curioni, A.; Goldman, N.; Kuo, I.-F. W.; Reed, E. J.; Fried, L. E.; Ianuzzi, M. Ultrafast Transformation of Graphite to Diamond: an Ab Initio Study of Graphite Under Shock Compression J. Chem. Phys. 2008, 128, 184701
35. Marks, N. A. Generalizing the Environment-Dependent Interaction Potential for Carbon Phys. Rev. B 2001, 63, 035401
36. Brenner, D. W. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor-Deposition of Diamond Films Phys. Rev. B 1990, 42, 9458-9471
37. Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons J. Phys.: Condens. Matter 2002, 14, 783-802
38. Stuart, S. J.; Tutein, A. B.; Harrison, J. A. A Reactive Potential for Hydrocarbons with Intermolecular Interactions J. Chem. Phys. 2000, 112, 6472-6486
39. Los, J. H.; Fasolino, A. Intrinsic Long-Range Bond-Order Potential for Carbon: Performance in Monte Carlo Simulations of Graphitization Phys. Rev. B 2003, 68, 024107
40. Los, J. H.; Ghiringhelli, L. M.; Meijer, E. J.; Fasolino, A. Improved Long-Range Reactive Bond-Order Potential for Carbon. I. Construction Phys. Rev. B 2005, 72, 214102
41. Los, J. H.; Ghiringhelli, L. M.; Meijer, E. J.; Fasolino, A. Improved Long-Range Reactive Bond-Order Potential for Carbon. I. Construction (vol 72, pg 214102, 2005) Phys. Rev. B 2006, 73, 229901(E)
42. Ghiringhelli, L. M.; Los, J. H.; Meijer, E. J.; Fasolino, A.; Frenkel, D. Liquid Carbon: Structure Near the freezing line J. Phys.: Condens. Matter 2005, 17, S3619-S3624
43. Los, J. H.; Pineau, N.; Chevrot, G.; Vignoles, G.; Leyssale, J.-M. Formation of Multiwall Fullerenes from Nanodiamonds Studied by Atomistic Simulations Phys. Rev. B 2009, 80, 155420
44. Ghiringhelli, L. M.; Los, J. H.; Meijer, E. J.; Fasolino, A.; Frenkel, D. Modeling the Phase Diagram of Carbon Phys. Rev. Lett. 2005, 94, 145701
45. Fasolino, A.; Los, J. H.; Katsnelson, M. I. Intrinsic Ripples in Graphene Nat. Mater. 2007, 6, 858-861
46. Pineau, N.; Soulard, L.; Los, J. H.; Fasolino, A. Theoretical Study of the Nucleation/Growth Process of Carbon Clusters Under Pressure J. Chem. Phys. 2008, 129, 024708
47. Khaliullin, R. Z.; Eshet, H.; Kuhne, T. D.; Behler, J.; Parrinello, M. Graphite-Diamond Phase Coexistence Study Employing a Neural-Network Mapping of the Ab Initio Potential Energy Surface Phys. Rev. B 2010, 81, 100103(R)
48. Erskine, D. J.; Nellis, W. J. Shock-Induced Martensitic-Transformation of Highly Oriented Graphite to Diamond J. Appl. Phys. 1992, 71, 4882-4886
49. Martoňák, R. Atomistic Simulations of Pressure-Induced Structural Transformations in Solids Eur. Phys. J. B 2011, 79, 241-252
50. Romero, N. A.; Mattson, W. D. Density-Functional Calculation of the Shock Hugoniot for Diamond Phys. Rev. B 2007, 76, 214113