Silicon-doped diamond-like carbon （Si-DLC） films possess the potential to improve wear performance of DLC films in humid atmospheres and at higher temperatures. But many experimental results of Si-DLC films show that their structure and mechanical properties have changed greatly with the increasing silicon content. Therefore, molecular dynamics （MD） simulations were used to generate hydrogen-free Si-DLC films and study their nano-indentation process under the interaction of a diamond indenter. The results show that sp3/sp2（C） （only carbon atoms） always decreases with the increasing silicon content. But sp3/sp2（C＋Si） ratio increases firstly and reaches a maximum at the silicon content of 0.2, and then decreases with the further increase of the silicon content. Bulk modulus and hardness of the Si-DLC films both decrease with the increasing of the silicon content, which has the same trend with Papakonstantinou and Ikeyama＇s results. It is concluded that the hardness of the Si-DLC films is dependent on sp3/sp2（C）, not sp3/sp2（C＋Si）.
Molecular dynamics （MD） simulations were used to study a sliding friction process between DLC films on various boundary conditions. The experimental results revealed that, in the absence of a lubricant, a transfer film between the DLC films was formed. In contrast, when the oil or water lubricants were added to lubricate between the DLC films, a boundary lubrication layer was found. The friction forces on the water and oil lubrication were almost the same, but the friction force in the absence of a lubricant was larger than those on the water and oil lubrication. The conclusions were in good agreement with the experiments.
