Abstract:
The formation of structure of hexagonal diamond from graphite and cubic diamond is simulated with the density functional theory. Orthorhombic AB graphite transforms into hexagonal diamond under uniaxial compression at pressures above 61 GPa. The pressure should be higher than 57 GPa to form hexagonal diamond from AA graphite. Another possible way to obtain hexagonal diamond is uniaxial compression of cubic diamond under pressures from 300 to 380 GPa. The theoretical calculations were used to interpret the diffraction data obtained after X-ray diffraction and electron microscopic analysis of natural and synthetic diamond-like materials. We found that there are no crystals with ideal cubic and hexagonal structures in diamond-like carbon materials, and their structure is characterized by random packing of molecular layers.
Citation:
E. A. Belenkov, V. A. Greshnyakov, “Structure formation of hexagonal diamond: ab initio calculations”, Fizika Tverdogo Tela, 61:10 (2019), 1926–1934; Phys. Solid State, 61:10 (2019), 1882–1890
\Bibitem{BelGre19}
\by E.~A.~Belenkov, V.~A.~Greshnyakov
\paper Structure formation of hexagonal diamond: ab initio calculations
\jour Fizika Tverdogo Tela
\yr 2019
\vol 61
\issue 10
\pages 1926--1934
\mathnet{http://mi.mathnet.ru/ftt8677}
\crossref{https://doi.org/10.21883/FTT.2019.10.48271.479}
\elib{https://elibrary.ru/item.asp?id=41174942}
\transl
\jour Phys. Solid State
\yr 2019
\vol 61
\issue 10
\pages 1882--1890
\crossref{https://doi.org/10.1134/S1063783419100081}
Linking options:
https://www.mathnet.ru/eng/ftt8677
https://www.mathnet.ru/eng/ftt/v61/i10/p1926
This publication is cited in the following 3 articles:
Benedek Nagy, “The hyper‐Wiener Index of diamond nanowires”, Int J of Quantum Chemistry, 124:1 (2024)
Yuan-Yuan Wang, Zhi-Hui Li, Yuan-Yuan Liu, Kuo Hu, Zhen Yao, “Novel polymeric phases proposed by cold-pressing SiC tubes”, J. Phys.: Condens. Matter, 34:39 (2022), 394002
Péter Németh, Kit McColl, Rachael L. Smith, Mara Murri, Laurence A. J. Garvie, Matteo Alvaro, Béla Pécz, Adrian P. Jones, Furio Corà, Christoph G. Salzmann, Paul F. McMillan, “Diamond-Graphene Composite Nanostructures”, Nano Lett., 20:5 (2020), 3611
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