Modeling of Phase Transitions of Graphites to Diamond-Like Phases |
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Authors: | E A Belenkov V A Greshnyakov |
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Institution: | 1.Chelyabinsk State University,Chelyabinsk,Russia |
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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 LA10 phase that takes place at the minimum pressure that can be used for experimental identification of these compounds. |
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