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This article is cited in 3 scientific papers (total in 3 papers)
Phase transitions
Structure formation of hexagonal diamond: ab initio calculations
E. A. Belenkov, V. A. Greshnyakov Chelyabinsk State University
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.
Keywords:
graphite, diamond, lonsdaleite, phase transitions, diffraction methods.
Received: 13.05.2019 Revised: 13.05.2019 Accepted: 14.05.2019
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
Linking options:
https://www.mathnet.ru/eng/ftt8677 https://www.mathnet.ru/eng/ftt/v61/i10/p1926
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