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Chinese Journal of High Pressure Physics  > 2006  >  20(4): 372-378 .
LI Li, XU Bin, GONG Jian-Hong, LI Mu-Sen. Valence Electron Structure Analysis of Catalyst during Diamond Synthesis under HPHT[J]. Chinese Journal of High Pressure Physics, 2006, 20(4): 372-378 . doi: 10.11858/gywlxb.2006.04.006
Citation: LI Li, XU Bin, GONG Jian-Hong, LI Mu-Sen. Valence Electron Structure Analysis of Catalyst during Diamond Synthesis under HPHT[J]. Chinese Journal of High Pressure Physics, 2006, 20(4): 372-378 . doi: 10.11858/gywlxb.2006.04.006
shu

Valence Electron Structure Analysis of Catalyst during Diamond Synthesis under HPHT

doi: 10.11858/gywlxb.2006.04.006
  • 1.

    College of Materials Science & Engineering, Shandong University, Jinan 250061, China;

  • 2.

    College of Materials Science & Engineering, Shandong Architecture University, Jinan 250101, China;

  • 3.

    Shandong Engineering Research Center for Super Hard Materials, Zoucheng 273500, China

More Information
  • Corresponding author: XU Bin
  • Received Date: 21 Jun 2006
  • Rev Recd Date: 21 Sep 2006
  • Issue Publish Date: 05 Dec 2006
    Abstract
  • Experimental results showed that the Me3C (Me means Fe, Ni) pattern carbides produced by the action of catalyst and graphite are main carbon source to form diamond structure under high temperature and high pressure (HPHT). In this paper, based on the empirical electron theory of solids and molecules (EET), the valence electron structure (VES) and interface structure factors of diamond and various carbides are calculated, and the boundary condition of Thomas-Fermi-Dirac-Cheng (TFDC) is applied to the carbide/diamond interfaces. It is found that the electron density of crystal face in Me3C formed by CC bonds is continuous with that of diamond at the first order of approximation, but the continuous intensity of different carbide is different. The VES of plane composed of C atoms in (FeNi)3C and Co3C are more similar to that of diamond, so the energy needed to transform their CC bonds to diamond structure is lower. The catalyst action and catalysis mechanism are explained on the basis of VES concerning the carbides and diamond. This method may be a new way to investigate the mechanism concerning diamond formation.

     

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