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Highlights: [•] The impact of clusters on Si substrates covered by oxide films was studied by MD. [•] The optimal oxide film for the maximum of the number of atoms removed would occur. [•] The optimal oxide film is a continuous monolayer molecular structure. [•] The optimal oxide film is due to the combined effects of adhesion and penetration. [•] The contact–penetration–adhesion material removal process occurs during CMP process. [Copyright &y& Elsevier]

Abstract: Molecular dynamics (MD) simulation is applied in analyzing the material removal mechanism of silicon substrate under the impact of large porous silica cluster with different pore diameters. With the increasing of the pore diameter of the porous cluster, the number of the atoms removed from the impact silicon surface will firstly increase and then decrease until the cluster is adhered to the substrate, which is due to the combinational effects of plough of the cluster, adhesion between the cluster and the substrate, and permeation of the substrate atoms through the pore of the cluster. And adhesion is the most significant one among these three effects. Meanwhile, the damage of the impact substrate will become weaker due to the decreasing of the penetration depth with the increasing of the pore diameter. In addition, it is found that the effect of an enlarged real contact area between the cluster and the substrate is more significant than that of deeper penetration of the cluster in order to enhance the material removal rate (MRR) during the impact process. These findings are instructive in optimizing the process parameters to obtain lower surface roughness and higher material removal rate during the chemical mechanical polishing process. [Copyright &y& Elsevier]