Abstract:
The method of the density functional theory is used to study structural transformations between graphites and diamond-like phases. The calculations have been carried out in two approximations: a local density approximation and a generalized gradient approximation. It is found that the phase transitions of hexagonal graphene layers to a cubic diamond and diamond-like phases must occur at uniaxial compressions of ∼57–71 GPa, whereas some diamond-like phases can be obtained from tetragonal graphene layers at significantly lower pressures of 32–52 GPa. The X-ray diffraction patterns have been calculated for the phase transition of graphite I41/amd to tetragonal LA 10 phase that takes place at the minimum pressure that can be used for experimental identification of these compounds.
Citation:
E. A. Belenkov, V. A. Greshnyakov, “Modeling of phase transitions of graphites to diamond-like phases”, Fizika Tverdogo Tela, 60:7 (2018), 1290–1297; Phys. Solid State, 60:7 (2018), 1294–1302
\Bibitem{BelGre18}
\by E.~A.~Belenkov, V.~A.~Greshnyakov
\paper Modeling of phase transitions of graphites to diamond-like phases
\jour Fizika Tverdogo Tela
\yr 2018
\vol 60
\issue 7
\pages 1290--1297
\mathnet{http://mi.mathnet.ru/ftt9123}
\crossref{https://doi.org/10.21883/FTT.2018.07.46111.363}
\elib{https://elibrary.ru/item.asp?id=35269458}
\transl
\jour Phys. Solid State
\yr 2018
\vol 60
\issue 7
\pages 1294--1302
\crossref{https://doi.org/10.1134/S1063783418070065}
Linking options:
https://www.mathnet.ru/eng/ftt9123
https://www.mathnet.ru/eng/ftt/v60/i7/p1290
This publication is cited in the following 14 articles:
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Nuruzzaman Sakib, Shiddartha Paul, Keivan Davami, Kasra Momeni, “Two-dimensional diamond-diamane from graphene precursor with tilt grain boundaries: Thermodynamics and kinetics”, Diamond and Related Materials, 145 (2024), 111068
Vladimir Greshnyakov, Evgeny Belenkov, Communications in Computer and Information Science, 1526, High-Performance Computing Systems and Technologies in Scientific Research, Automation of Control and Production, 2022, 121
V A Greshnyakov, E A Belenkov, “Formation of a nanostructured diamond-like phase from C48 clusters: Ab initio calculations”, IOP Conf. Ser.: Mater. Sci. Eng., 1155:1 (2021), 012005
Julia A. Baimova, Leysan Kh. Galiakhmetova, Radik R. Mulyukov, “Diamond-like structures under hydrostatic loading: Atomistic simulation”, Computational Materials Science, 192 (2021), 110301
V. A. Greshnyakov, E. A. Belenkov, “Structure, Electronic Properties, and Stability of Carbon Double Layers Composed of Atoms in the sp3-Hybridized State”, J. Exp. Theor. Phys., 133:6 (2021), 744
L. Kh. Rysaeva, “Stability and deformation behavior of three-dimensional diamond-like carbon phases under compression”, J. Phys.: Conf. Ser., 1435:1 (2020), 012066
Leysan Kh. Rysaeva, Dmitry S. Lisovenko, Valentin A. Gorodtsov, Julia A. Baimova, “Stability, elastic properties and deformation behavior of graphene-based diamond-like phases”, Computational Materials Science, 172 (2020), 109355
Vladimir Greshnyakov, Evgeny Belenkov, “Theoretical study of the stability and formation methods of layer diamond-like nanostructures”, Lett. Mater., 10:4 (2020), 457
V. A. Greshnyakov, E. A. Belenkov, “Ab Initio Calculations of Carbon Bilayers with Diamond-Like Structures”, J Struct Chem, 61:6 (2020), 835
E. A. Belenkov, V. A. Greshnyakov, “Structure formation of hexagonal diamond: ab initio calculations”, Phys. Solid State, 61:10 (2019), 1882–1890
V A Greshnyakov, E A Belenkov, “Ab initio calculations of the formation polymerized fullerite from endohedral clusters Li@C24”, J. Phys.: Conf. Ser., 1399:2 (2019), 022022
Vladimir Greshnyakov, Evgeny Belenkov, “Modeling of synthesis pathways for diamond-like polycyclobutane phases”, Lett. Mater., 9:4 (2019), 428
Vladimir A Greshnyakov, Evgeny A Belenkov, “Investigation of a new C24 cluster for obtaining diamond-like phases: first-principle calculations”, J. Phys.: Conf. Ser., 1410:1 (2019), 012031
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