Transformation of Diamond(sp3)to Graphite(sp2)Bonds by Ion-Impact

David Saada (), Joan Adler () and R. Kalish ()
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David Saada: Department of Physics, Technion, Haifa, Israel;
Joan Adler: Department of Physics, Technion, Haifa, Israel
R. Kalish: Department of Physics, Technion, Haifa, Israel;

International Journal of Modern Physics C (IJMPC), 1998, vol. 09, issue 01, 61-69

Abstract: The formation of point defects in diamond induced by an energetic displacement of a carbon atom out of its lattice site and the relaxation of the thereby disrupted crystal are studied by molecular dynamics simulations with the Tersoff potential. The displacement energy for Frenkel pair creation is calculated to be 52 eV, in agreement with experiments. It is found that the split interstitial, with a bonding configuration which resembles graphite, is the most stable defect, and the disrupted region around it is rich insp2-like (graphitic) bonds. This region extends several nanometers and is likely to be the elementary electrically conductive cell experimentally found in radiation-damaged diamond.

Keywords: Molecular Dynamics; Structural Defects; Carbon (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1142/S0129183198000066

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