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HomeMaterials Science ForumMaterials Science Forum Vol. 845Structure and Properties of Diamond-Like Phases

Structure and Properties of Diamond-Like Phases

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Abstract:

The geometrically optimized structures of twenty three carbon diamond-like phases obtained by linking graphene layers, carbon nanotubes, and three-dimensional graphites has been calculated using the density functional theory method and the structural parameters, densities, sublimation energies, electronic properties, and bulk moduli have been calculated.

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Periodical:

Materials Science Forum (Volume 845)

Pages:

231-234

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.845.231

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Online since:

March 2016

Authors:

Vladimir Greshnyakov, Evgeniy A. Belenkov*

Keywords:

Carbon, Crystal Structure, Diamond, Diamond-Like Phases, First Principles Calculations

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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[1] F.P. Bundy and J.S. Kasper, Hexagonal diamond – a new form of carbon, J. Chem. Phys. 46 (1967) 3437-3446.

DOI: 10.1063/1.1841236

[2] N.N. Matyushenko, V.E. Strel'nitskii, and V.A. Gusev, A dense new version of crystalline carbon C8, JETP Lett. 30 (1979) 199-202.

[3] R.B. Aust and H.G. Drickamer, Carbon: a new crystalline phase, Science 140 (1963) 817-819.

DOI: 10.1126/science.140.3568.817

[4] Z. Wang, Y. Zhao, K. Tait, et al., A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes, Proc. Natl. Acad. Sci. USA 101 (2004) 13699-13702.

DOI: 10.1073/pnas.0405877101

[5] Q. Huang, D. Yu, Bo Xu, et al., Nanotwinned diamond with unprecedented hardness and stability, Nature 510 (2014) 250-253.

DOI: 10.1038/nature13381

[6] S.M. Pimenov, A.A. Khomich, I.I. Vlasov, et al., Metastable carbon allotropes in picosecond-laser-modified diamond, Appl. Phys. A 116 (2014) 545-554.

DOI: 10.1007/s00339-014-8530-0

[7] V.L. Bekenev and V.V. Pokropivny, Electronic structure and elastic moduli of the simple cubic fullerite C24 – a new allotropic carbon modification, Phys. Solid State 48 (2006) 1405-1410.

DOI: 10.1134/s1063783406070298

[8] V.A. Greshnyakov and E.A. Belenkov, Structures of diamond-like phases, J. Exp. Theor. Phys. 113 (2011) 86-95.

DOI: 10.1134/s1063776111060173

[9] A. Pokropivny, S. Volz, C8 phase": supercubane, tetrahedral, BC-8 or carbon sodalite, Phys. Status Solidi B 249 (2012) 1704-1708.

DOI: 10.1002/pssb.201248185

[10] A.L. Ivanovskii, Search for superhard carbon: between graphite and diamond, J. Superhard Mater. 35 (2013) 1-14.

DOI: 10.3103/s1063457613010012

[11] E.A. Belenkov and V.A. Greshnyakov, New polymorphic types of diamond, J. Struct. Chem. 55 (2014) 409-417.

DOI: 10.1134/s0022476614030032

[12] E.A. Belenkov and V.A. Greshnyakov, New structural modifications of diamond: LA9, LA10, and CA12, J. Exp. Theor. Phys. 119 (2014) 101-106.

DOI: 10.1134/s1063776114060090

[13] S. -P. Gao, Band gaps and dielectric functions of cubic and hexagonal diamond polytypes calculated by many-body perturbation theory, Phys. Status Solidi B 252 (2015) 235-242.

DOI: 10.1002/pssb.201451197

[14] E.A. Belenkov and V.A. Greshnyakov, Classification schemes of carbon phases and nanostructures, New Carbon Mater. 28 (2013) 273-283.

DOI: 10.1016/s1872-5805(13)60081-5

[15] E.A. Belenkov and V.A. Greshnyakov, Classification of structural modifications of carbon, Phys. Solid State 55 (2013) 1754-1764.

DOI: 10.1134/s1063783413080039

[16] P. Giannozzi, S. Baroni, N. Bonini, et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21 (2009) 395502.

[17] P. Hohenberg, W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 (3B) (1964) 864-871.

DOI: 10.1103/physrev.136.b864

[18] A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993) 5648-5652.

DOI: 10.1063/1.464913

[19] H.J. Monkhorst and J.D. Pack, Special points for Brillonin-zone integrations, Phys. Rev. B 13 (1976) 5188-5192.

DOI: 10.1103/physrevb.13.5188

[20] V.A. Greshnyakov and E.A. Belenkov, Technique for calculating the bulk modulus, Russ. Phys. J. 57 (2014) 731-737.

DOI: 10.1007/s11182-014-0297-4

[21] C. Kittel, Introduction to Solid States Physics, seventh ed., Wiley, New York, (1996).

[22] F. Occelli, P. Loubeyre, and R. Letoullec, Properties of diamond under hydrostatic pressures up to 140 GPa, Nat. Mater. 2 (2003) 151-154.

DOI: 10.1038/nmat831

[23] R.H. Baughman, A.Y. Liu, C. Cui, et al., A carbon phase that graphitizes at room temperature, Synth. Met. 86 (1997) 2371-2374.

DOI: 10.1016/s0379-6779(97)81165-4

[24] Gmelins Handbuch der Anorganischen Chemie, Part B: Silicium, eighth ed., Chemie, Weinheim, (1959).