A molecular dynamics study on amorphization and material removal mechanisms in CMP of polycrystalline diamond

WX Zhang and Z Song and Y Pu and ZZ Li and XG Guo, SURFACES AND INTERFACES, 72, 107205 (2025).

DOI: 10.1016/j.surfin.2025.107205

This study employs reactive molecular dynamics simulations to investigate the atomic-scale mechanisms of polycrystalline diamond (PCD) during chemical mechanical polishing (CMP) under varying pressures. High polishing pressure promotes surface amorphization, particularly in fine- grained regions, and enhances interfacial friction. The amorphization follows a transformation from crystalline spa to amorphous spa and then to sp2, a process accelerated by pressure. Oxidation-induced removal is facilitated by the formation of surface species such as Csub- OH,Csub-H,Csub-O, and Csub-Cabr. Under high pressure, mechanical abrasion and chemical oxidation act synergistically to enhance material removal, with atoms in amorphous regions more likely to form extended carbon chains and detach. These findings provide insights into the pressure dependent synergy between mechanical and chemical effects, offering guidance for optimizing low-damage, ultra-precision CMP of PCD.

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