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Summary Classical molecular dynamics simulations, using Brenner's bond-order interatomic potential model, is used to study the bonding microstructure formation during quench from liquid and during growth on a diamond surface. For a 64-atom quench simulation we find 56 sp3- and 8 sp2-bonded carbon atoms, in qualitative agreement with tight-binding simulations. The growth of amorphous carbon films was simulated by depositing carbon and hydrogen atoms onto a diamond surface at energies up to 100 eV The simulated films are amorphous with a maximal density near the deposition energies (20–40 eV) used to grow films on magnetic disks. Lower deposition energies yield open graphitic structures, while much higher deposition energies cause the surface to ablate, leading to a poorly defined interface. The hardness calculated from the densest simulated films is about twice that found experimentally.

Molecular dynamics modeling of microstructure evolution during growth of amorphous carbon films