Abstract:
We present the results of theoretical analysis of structural varieties of compounds for which polytypism is important. As a result, the possibility of isomeric polytype varieties existing has been established, as well as regularities in their formation, depending on the period of repeatability of layers in packaging. In addition, the methods of density functional theory are used to calculate the structure and properties of various polytypic modifications of diamond. Dependences of the interlayer distances and the difference total energy on the hexagonality of diamond polytypes and their isomeric varieties have been found. The theoretical powder X-ray diffraction patterns of diamond polytypes are calculated and their comparative analysis is performed.
Citation:
E. A. Belenkov, V. A. Greshnyakov, “Structural varieties of polytypes”, Fizika Tverdogo Tela, 59:10 (2017), 1905–1913; Phys. Solid State, 59:10 (2017), 1926–1933
\Bibitem{BelGre17}
\by E.~A.~Belenkov, V.~A.~Greshnyakov
\paper Structural varieties of polytypes
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 10
\pages 1905--1913
\mathnet{http://mi.mathnet.ru/ftt9420}
\crossref{https://doi.org/10.21883/FTT.2017.10.44957.088}
\elib{https://elibrary.ru/item.asp?id=30108718}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 10
\pages 1926--1933
\crossref{https://doi.org/10.1134/S1063783417100055}
Linking options:
https://www.mathnet.ru/eng/ftt9420
https://www.mathnet.ru/eng/ftt/v59/i10/p1905
This publication is cited in the following 13 articles:
V. A. Greshnyakov, “Hexagonal diamond: theoretical study of methods of fabrication and experimental identification”, JETP Letters, 117:4 (2023), 306–312
V. A. Greshnyakov, “AB INITIO STUDY OF L4-, L3-6-, AND L3-4-6-DIAMOND-LIKE TUBULAR NANOSTRUCTURES”, J Struct Chem, 64:2 (2023), 324
Qiaoyi Han, Kun Luo, Qi Gao, Yingju Wu, Julong He, “Theoretical study on phase transition of various graphitic structures under high pressure”, Diamond and Related Materials, 133 (2023), 109725
V V Mavrinskii, E A Belenkov, “New polymorphic varieties of graphyne formed on the basis of 5-7b graphene: Ab initio calculations”, J. Phys.: Conf. Ser., 1967:1 (2021), 012060
M E Belenkov, V M Chernov, “Ab initio density functional theory calculation of 5-7 graphene polymorphs”, J. Phys.: Conf. Ser., 1431:1 (2020), 012009
V A Greshnyakov, E A Belenkov, “Theoretical investigation of the deformation stability and thermostability of carbon diamond-like phases”, J. Phys.: Conf. Ser., 1431:1 (2020), 012016
V. A. Greshnyakov, E. A. Belenkov, “Ab Initio Calculations of Carbon Bilayers with Diamond-Like Structures”, J Struct Chem, 61:6 (2020), 835
Vladimir Greshnyakov, Evgeny Belenkov, “Modeling of synthesis pathways for diamond-like polycyclobutane phases”, Lett. Mater., 9:4 (2019), 428
E. A. Belenkov, V. A. Greshnyakov, “Structure formation of hexagonal diamond: ab initio calculations”, Phys. Solid State, 61:10 (2019), 1882–1890
M E Belenkov, A E Kochengin, V M Chernov, E A Belenkov, “Graphene polymorphs”, J. Phys.: Conf. Ser., 1399:2 (2019), 022024
Sandeep Kumar, Monika Nehra, Deepak Kedia, Neeraj Dilbaghi, K. Tankeshwar, Ki-Hyun Kim, “Nanodiamonds: Emerging face of future nanotechnology”, Carbon, 143 (2019), 678
V A Greshnyakov, E A Belenkov, “Atomic structure and electronic properties of binary graphane: Ab initio calculations”, IOP Conf. Ser.: Mater. Sci. Eng., 537:2 (2019), 022056
E A Belenkov, V A Greshnyakov, E A Belaya, “Structural varieties of carbon compounds”, IOP Conf. Ser.: Mater. Sci. Eng., 447 (2018), 012016