New monoclinic polymorphic variety of diamond formed of graphene layers
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 8 (2016) no. 3, pp. 72-78
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Using the density functional theory method, geometrically optimized structure and some properties of a new carbon diamond-like phase are calculated in the local density approximation. The phase crystalline lattice is monoclinic ($P2_1/m$). This phase can be obtained by compressing the graphite in the direction of $[001]$. As a result of calculations, values of the following characteristics of the phase have been determined: the sublimation energy is $8,67$ eV/atom; the volume modulus is equal to $458$ GPa; the Vickers hardness is $90,9$ GPa; the band gap is $4,5$ eV. The calculation of graphite transformation into the monoclinic phase under compression has shown that the pressure of phase transition is $60$ GPa. The new diamond-like phase can be identified by a calculated X-ray powder diffraction pattern.
Keywords:
diamond, diamond-like phase, crystal structure, electronic structure, computer simulation.
@article{VYURM_2016_8_3_a6,
author = {V. A. Greshnyakov and E. A. Belenkov},
title = {New monoclinic polymorphic variety of diamond formed of graphene layers},
journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
pages = {72--78},
publisher = {mathdoc},
volume = {8},
number = {3},
year = {2016},
language = {ru},
url = {http://geodesic.mathdoc.fr/item/VYURM_2016_8_3_a6/}
}
TY - JOUR AU - V. A. Greshnyakov AU - E. A. Belenkov TI - New monoclinic polymorphic variety of diamond formed of graphene layers JO - Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika PY - 2016 SP - 72 EP - 78 VL - 8 IS - 3 PB - mathdoc UR - http://geodesic.mathdoc.fr/item/VYURM_2016_8_3_a6/ LA - ru ID - VYURM_2016_8_3_a6 ER -
%0 Journal Article %A V. A. Greshnyakov %A E. A. Belenkov %T New monoclinic polymorphic variety of diamond formed of graphene layers %J Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika %D 2016 %P 72-78 %V 8 %N 3 %I mathdoc %U http://geodesic.mathdoc.fr/item/VYURM_2016_8_3_a6/ %G ru %F VYURM_2016_8_3_a6
V. A. Greshnyakov; E. A. Belenkov. New monoclinic polymorphic variety of diamond formed of graphene layers. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 8 (2016) no. 3, pp. 72-78. http://geodesic.mathdoc.fr/item/VYURM_2016_8_3_a6/