Geodesic
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 Cet article a éte moissonné depuis la source Math-Net.Ru

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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. 
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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/

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