Valence Electron Structure Analysis of Diamond Synthetic Mechanism with Fe–Ni–C System Catalyst
The valence electron structures of graphite, Fe3C, γ-(Fe, Ni), diamond and their common planes were calculated and the relative electron density differences of diamond growth interfaces were analyzed on the basis of the empirical electron theory of solid and molecules. The calculations indicated that the relative electron density differences of graphite/diamond interfaces were all great, while those of Fe3C/diamond interfaces were little enough that the electron densities were continuous under first order approximation, which accorded with the boundary condition of the improved Thomas–Fermi–Dirac theory by Cheng. The electron densities of γ-(Fe, Ni)/Fe3C interfaces were also continuous. The results suggested that the carbon source for diamond crystal growth may come from the decomposition of Fe3C instead of the carbon atoms in graphite; γ-(Fe, Ni) may play a role of catalysis to promote the decomposition of Fe3C.
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Document Type: Research Article
Publication date: September 1, 2012
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