基于分子动力学的单晶硅纳米研磨演化机理研究
Study on the Evolution Mechanism of Monocrystalline Silicon in Nanoscale Grinding Based on Molecular Dynamics
摘要: 单晶硅在电子领域应用广泛，由于其硬脆特性，加工效率低下，加工质量不稳定，加工技术仍有待改进，为了研究单晶硅微观状态下的材料去除机理，本研究构建了单晶硅研磨的分子动力学模型，通过模拟了金刚石在纳米级研磨深度下对单晶硅的加工过程，分析了表面形貌、亚表面损伤和应力分布的变化规律。研究结果表明，随着研磨深度的增加，单晶硅表面由弹性形变转变为脆性断裂从而达到材料去除的目的，单晶硅表面形貌从光滑逐渐转变为粗糙，亚表面损伤层厚度和应力分布范围显著增大。通过对单晶硅研磨的分子动力学模型仿真的研究，为深入理解微观状态下单晶硅研磨机理、优化加工工艺提供了理论依据。
Abstract: Monocrystalline silicon is widely used in the electronics field. However, due to its hard and brittle nature, it suffers from low processing efficiency, unstable machining quality, and requires further improvement in processing technology. To investigate the material removal mechanism of mo- nocrystalline silicon at the microscopic level, this study established a molecular dynamics model for monocrystalline silicon grinding. By simulating the machining process of monocrystalline silicon with diamond tools at nanoscale grinding depths, we analyzed the evolution patterns of surface morphology, subsurface damage, and stress distribution. The results indicate that as grinding depth increases, the material removal mechanism transitions from elastic deformation to brittle fracture in monocrystalline silicon. Correspondingly, the surface morphology gradually changes from smooth to rough, while both the thickness of the subsurface damage layer and the stress distribution range significantly increase. Through molecular dynamics simulation of monocrystalline silicon grinding, this research provides theoretical foundations for deeper understanding of microscopic grinding mechanisms and optimization of machining processes.
文章引用：沈礼昊, 王艳. 基于分子动力学的单晶硅纳米研磨演化机理研究[J]. 建模与仿真, 2025, 14(4): 1036-1046. https://doi.org/10.12677/mos.2025.144352

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