Molecular dynamics simulations of nanocarbons at high pressure and temperature

Carbon

Volumn 47, Issue 15, 2009, Pages 3392-3402

  Chevrot, G ^a   Bourasseau, E ^a   Pineau, N ^a   Maillet, J B ^a  

^a DIF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANO PARTICLES; FINITE SIZE EFFECT; HIGH PRESSURE; HIGH TEMPERATURE; MELTING MECHANISM; MOLECULAR DYNAMICS SIMULATIONS; NANO DIAMOND; NANOCARBONS; PRESSURE INCREASE; SMALL CLUSTERS; STABLE STRUCTURES; WHOLE PRESSURE RANGES;

DIAMONDS; PHASE DIAGRAMS;

MOLECULAR DYNAMICS;

EID: 70349115566     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2009.06.061     Document Type: Article

References (36)

1. Greiner N.R., Phillips D.S., Johnson J.D., and Volk F. Diamonds in detonation soot. Nature 333 (1988) 440-442
2. Aleksenskii A.E., Baidakova M.V., Vul A., and Siklitskii V.I. The structure of diamond nanoclusters. Phys Solid State 41 (1999) 668-671
3. Viecelli J.A., and Ree F.H. Carbon particle phase transformation kinetics in detonation waves. J Appl Phys 88 (2000) 683-690
4. Tomita S., Burian A., Dore J.C., LeBolloch D., Fujii M., and Hayashi S. Diamonds nanoparticles to carbon onions transformation: X-ray diffraction studies. Carbon 40 (2002) 1469-1474
5. Xu N.S., Chen J., and Deng S.Z. Effect of heat treatment on the properties of nano-diamond under oxygen and argon ambient. Diam Relat Mater 11 (2002) 249-256
6. Chen P., Huang F., and Yun S. Characterization of the condensed carbon in detonation soot. Carbon 41 (2003) 2093-2099
7. Mykhalaylyk O.O., Solonin Y.M., Batchelder D.N., and Brydson R. Transformation of nanodiamond into carbon onions: a comparative study by high-resolution transmission electron microscopy, electron energy-loss spectroscopy, X-ray diffraction, small-angle X-ray scattering, and ultraviolet Raman spectroscopy. J Appl Phys 97 (2005) 074302
8. Danilenko V.V. Phase diagram of nanocarbon. Combust, Expl, Shock Waves 41 (2005) 460-466
9. Larionova I., Kuznetsov V., Frolov A., Shenderova O., Moseenkov S., and Mazov I. Properties of individual fractions of detonation nanodiamond. Diam Relat Mater 15 (2006) 1804-1808
10. Osipov V.Y., Enoki T., Takai K., Takahara K., Endo M., Hayashi T., et al. Magnetic and high resolution TEM studies of nanographite derived from nanodiamond. Carbon 44 (2006) 1225-1234
11. Qiao Z., Li J., Zhao N., Shi C., and Nash P. Structural evolution and Raman study of nanocarbons from diamond nanoparticles. Chem Phys Lett 429 (2006) 479-482
12. Petrov I., Shenderova O., Grishko V., Grichko V., Tyler T., Cunningham G., et al. Detonation nanodiamonds simultaneously purified and modified by gas treatment. Diam Relat Mater 16 (2007) 2098-2103
13. Ozerin A.N., Kurkin T.S., Ozerina L.A., and Dolmatov V.Y. X-ray diffraction study of the structure of detonation nanodiamonds. Cristallogr Rep 53 (2008) 60-67
14. Iakoubovskii K., Mitsuishi K., and Furuya K. High-resolution electon microscopy of detonation nanodiamond. Nanotechnology 19 (2008) 155705
15. Yang C.C., and Li S. Size-dependent temperature-pressure phase diagram of carbon. J Phys Chem C 112 (2008) 1423-1426
16. De Vita A., Galli G., Canning A., and Car R. A microscopic model for surface-induced diamond-to-graphite transitions. Nature 379 (1996) 523-526
17. Jungnickel G., Latham C.D., Heggie M.I., and Frauenheim T. On the graphitization of diamond surfaces: the importance of twins. Diam Relat Mater 5 (1996) 102-112
18. Kern G., and Hafner J. Ab initio molecular-dynamics studies of the graphitization of flat and stepped diamond (1 1 1) surfaces. Phys Rev B 58 (1998) 13167-13175
19. Los J.H., and Fasolino A. Intrinsic long-range bond-order potential for carbon: performance in Monte Carlo simulations of graphitization. Phys Rev B 68 (2003) 024107
20. Wang X., Scandolo S., and Car R. Carbon phase diagram from ab initio molecular dynamics. Phys Rev Lett 95 (2005) 185701
21. Raty J.Y., Galli G., Bostedt C., van Buuren T.W., and Terminello L.J. Quantum confinement and fullerenlike surface reconstruction in nanodiamonds. Phys Rev Lett 90 (2003) 037401
22. Barnard A.S., Russo S.P., and Snook I.K. Size dependent phase stability of carbon nanoparticles: nanodiamond versus fullerenes. J Chem Phys 118 (2003) 5094-5097
23. Leyssale J.M., and Vignoles G.L. Molecular dynamics evidences of the full graphitization of a nanodiamond annealed at 1500 K. Chem Phys Lett 454 (2008) 299-304
24. Wen B., Zhao J., and Li T. Relative stability of hydrogenated nanodiamond and nanographite from density function theory. Chem Phys Lett 441 (2007) 318-321
25. Los J.H., Ghiringhelli L.M., Meijer E.J., and Fasolino A. Improved long-range reactive bond-order potential for carbon. I. Construction. Phys Rev B 72 (2005) 214102
26. Ghiringhelli L.M., Los J.H., Fasolino A., and Meijer E.J. Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon. Phys Rev B 72 (2005) 214103
27. 3. J Phys B 12 (1979) 3619-3630
28. Wang C., Chen J., Yang G., and Xu N. Thermodynamic stability and ultrasmall-size effect of nanodiamonds. Angew Chem, Int Ed 44 (2005) 7414-7418
29. Kuznetsov V.L., Zilberberg I.L., Butenko Y.V., Chuvilin A.L., and Segall B. Theoritical study of the formation of closed curved graphite-like structures during annealing of diamond surface. J Appl Phys 86 (1999) 863-870
30. Barnard A.S., Russo S.P., and Snook I.K. Structural relaxation and relative stability of nanodiamond morphologies. Diam Relat Mater 12 (2003) 1867-1872
31. Qiao Z., Li J., Zhao N., Shi C., and Nash P. Graphitization and microstructure transformation of nanodiamond to onion-like carbon. Scripta Mater 54 (2006) 225-229
32. Ghiringhelli L.M., Los J.H., Meijer E.J., Fasolino A., and Frenkel D. Modeling the phase diagram of carbon. Phys Rev Lett 94 (2005) 145701
33. Bundy F.P., Bassett W.A., Weathers M.S., Hemley R.J., Mao H.u., and Goncharov A.F. The pressure-temperature phase and transformation diagram for carbon; updated through 1994. Carbon 34 (1996) 141-153
34. Bourasseau E., Dubois V., Desbiens N., and Maillet J.B. Molecular simulations of hugoniots of detonation products mixtures at chemical equilibrium: microscopic calculation of the Chapman-Jouguet state. J Chem Phys 127 (2007) 084513
35. Hervoudt A., Desbiens N., Bourasseau E., and Maillet J.B. Microscopic approaches to liquid nitromethane detonation properties. J Phys Chem B 112 (2008) 5070-5078
36. Rowland R.S., and Taylor R. Intermolecular nonbonded contact distances in organic crystal structures: comparison with distances expected from van der Waals Radii. J Phys Chem 100 (1996) 7384-7391