Abstract
In this study, molecular dynamics simulations is used study the mechanism of diamond abrasive polishing on mono-crystalline silicon containing circular inclusions. The variation in coordination number, polishing force, friction coefficient, potential energy, scratching temperature, and dislocation were analyzed and studied by changing the size of inclusions in monocrystalline silicon. The analysis of coordination number indicates that the number of silicon atoms with the coordination number of five increases with increasing inclusions, and the atoms mainly gather at the bottom of inclusions; the larger the inclusions, the deeper the subsurface damage; but after polishing, large inclusions increased the number of defective atoms recovered; the analysis of diamond structure revealed that the increase in the diameter of inclusions increases the number of damaged diamond structure atoms. The results show that the polishing force, normal force, and friction coefficient increase with increasing circular inclusion, but the effect of the size of the inclusion on the temperature is not significant; the potential energy of the system first increases obviously and then decreases slowly after reaching the peak; the number and length of dislocations decrease to 0 at first and then increase gradually.
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Funding
①the Science and Technology Research Program of Chongqing Municipal Education Commission(KJQN202503509)②National Natural Science Foundation of China (12162008, 52105178), ③Guangdong Provincial Natural Science Foundation General Project (2025A1515011447).
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Yue haixia; Conceptualization. Tang Song, Chen xiaoqin and Tan yan; date curation.Dai houfu and all authors reviewed and approved the final manuscript. Wei song; visualization.
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Yue, H., Tang, S., Chen, X. et al. Effect of inclusions on polished Si removal mechanism via MD. Sci Rep (2026). https://doi.org/10.1038/s41598-026-42219-2
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DOI: https://doi.org/10.1038/s41598-026-42219-2
