Quantum Chemical Molecular Dynamics Simulation on Tribochemical Reaction Dynamics of Diamond-Like Carbon

摘要

Recently classical molecular dynamics simulation is frequently employed to investigate the tribological phenomena. In addition, more recently the electronic level understanding of the tribochemical reactions is strongly demanded. However, the classical molecular dynamics method cannot simulate the chemical reactions. Hence, we developed a tight-binding quantum chemical molecular dynamics simulator and it was applied to the tribochemical reactions of diamond-like carbon. Experimentally, the friction coefficients of diamond-like carbon are significantly changed by the synthesis process and then in this study we investigated its reason.