Insights into the atomistic behavior in diamond chemical mechanical polishing with center dot OH environment using ReaxFF molecular dynamics simulation
ZY Shi and ZJ Jin and XG Guo and S Yuan and J Guo, COMPUTATIONAL MATERIALS SCIENCE, 166, 136-142 (2019).
Diamond has been utilized for various applications such as ultra- precision cutting tools and power semiconductor devices. Chemical mechanical polishing (CMP) is an effective processing method for the planarization of diamond, but the removal mechanism of the carbon atoms in diamond CMP is still under debate. Here, the atomic mechanism of removal in diamond CMP with center dot OH environment was investigated using the molecular dynamics (MD) simulation method of reactive force field (ReaxFF). The simulation results show that with chemical action alone, the substrate surface adsorbs O, H or center dot OH to form C-O, C-H, C-OH, etc., but no carbon atoms are removed from the diamond substrate. However, when the mechanical sliding is added, some carbon atoms are removed in form of CO or CO2, and the other carbon atoms are removed by the attachment to abrasive. The formation of C-C bonds between the diamond substrate and the abrasive or the formation of C-O bonds is a prerequisite for subsequent sliding removal. This work contributes to understanding the removal mechanism of diamond CMP at the atomic level.
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