Atomistic mechanisms of chemical mechanical polishing of diamond (100) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)

Diamond CMP mechanisms have been widely investigated using the CMP experimental methods. However, the experiment could not observe the details of the removal process, it could not explain the mechanism of removal. The atom removal mechanism of chemical mechanical polishing (CMP) process on the diamond surface polished with a silica abrasive in aqueous H2O2/pure H2O was elucidated using ReaxFF molecular dynamics (MD) simulations. The research shows that the oxidation of diamond surface plays a dual role in the removal of C atoms. First, the diamond surface absorbs -OH, O or H to form C-O, C-OH or C-H bonds. Then, the C atoms on the oxidized diamond surface are removed under the mechanical action of abrasive in aqueous H2O2. Three types of C atom removal pathway are detected in the CMP process: it can be removed in the form of CO, CO2 or C chain and C atom removal occurs on the first layer. However, no C atoms are removed in pure H2O. The friction in pure H2O is less than that in aqueous H2O2 due to the lubrication of pure H2O. In addition, comparing the different pressures applied to the abrasive, it is found that the greater the pressure applied, the more -OH adsorbed on the diamond surface so that the more C atoms are removed. This work shows that the removal of C atoms is the result of the combination of chemical and mechanical effects, which helps understand the removal process of C atoms at the atomic scale in the CMP process and provide an effective method to choose the CMP slurry.