科研之友
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摘要
The lattice constants of diamond and graphite at high pressure and high temperature (HPHT) were calculated on the basis of linear expansion coefficient and elastic constant. According to the empirical electron theory of solids and molecules (EET), the valence electron structures (VESs) of diamond, graphite crystal and their common planes were calculated. The relationship between diamond and graphite structure was analyzed based on the boundary condition of the improved Thomas-Fermi-Dirac theory by Cheng (TFDC). It was found that the electron densities of common planes in graphite were not continuous with those of planes in diamond at the first order of approximation. The results show that during the course of diamond single crystal growth at HPHT with metal catalyst, the carbon sources forming diamond structure do not come from the graphite structure directly. The diamond growth mechanism was discussed from the viewpoint of valence electron structure.
