Abstract A molecular dynamic model of diamond abrasive polishing single crystal silicon is established. The effects of pores on the material removal process and the mechanism of pore wall material removal are studied from the aspects of displacement, polishing force, and phase transformation. The simulation results show that the removal method of material at pore walls is mainly shear and extrusion. The deformation of the pore walls in the entry areas of pores is an elastoplastic mixed deformation, and the deformation of the pore walls in the exit areas of pores is plastic deformation. Increasing the polishing depth increases plastic removal of material at pores. The existence of pores makes the tangential and normal forces decrease to a certain extent during the entire polishing process. The fluctuation of the normal polishing force is greater than that of the tangential polishing force. The lack of material at the pores is the main reason for the decrease of the normal polishing force. As the polishing depth increases, the tangential force increases significantly, and the normal force increases less. During the polishing process, phase transformation atoms with coordination number of 5 and phase transformation atoms with coordination number of 6 are main types of phase transformation atoms. High-pressure phase transformation is the main form of phase transformation. Due to the lack of atoms at the pores, the phase transformation of the pore walls in the entry areas of pores will be extended longitudinally. In the process of increasing the polishing depth, the number of main phase transformation atoms increased, and the degree of phase transformation in the pore area deepened.

中文翻译：

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非连续表面单晶硅纳米抛光的分子动力学模拟

摘要 建立了金刚石磨料抛光单晶硅的分子动力学模型。从位移、抛光力、相变等方面研究了孔隙对材料去除过程的影响以及孔壁材料去除的机理。模拟结果表明，孔壁材料的去除方法主要是剪切和挤压。孔隙入口区孔壁变形为弹塑性混合变形，孔出口区孔壁变形为塑性变形。增加抛光深度会增加孔处材料的塑性去除。气孔的存在使得整个抛光过程中切向力和法向力都有一定程度的降低。法向抛光力的波动大于切向抛光力的波动。孔隙处材料不足是法向抛光力下降的主要原因。随着抛光深度的增加，切向力显着增加，法向力增加较少。在抛光过程中，配位数为5的相变原子和配位数为6的相变原子是相变原子的主要类型。高压相变是相变的主要形式。由于孔隙处缺乏原子，孔隙入口区域的孔隙壁相变将纵向延伸。在增加抛光深度的过程中，主要相变原子的数量增加，