Atomistic study of ion beam deposition conditions for hard amorphous carbon

The influence of deposition conditions on the sp3 content, intrinsic stress, and elastic modulus in hard amorphous carbon (a-C) films was studied at the atomic scale. Simulation of ion beam deposition of carbon films was performed by the molecular-dynamics method with a modified analytical hydrocarbon potential of Brenner. Deposition of films with a thickness of up to 10 nm was computed for ion energies E = 10-80 eV, and for substrate temperatures ranging from 100 to 900 K. The dependence of the sp3 content and the intrinsic stress on substrate temperature was found to be in qualitative agreement with experiment. At low substrate temperatures and low ion energies, the sp3 fraction increases with ion energy, giving at E > 30 eV a highly sp3 bonded tetrahedral amorphous carbon (ta-C) with a high level of intrinsic compressive stress. This trend also remains at room emperature, however with lower values of sp3 content, whereas at T > 200 °C a transition to graphite-like a-C with dominating sp2 bonding was found.