中文摘要：

基于第一性原理，构建并验证了考虑空位缺陷的单晶硅纳米级磨削过程的分子动力学仿真模型。通过磨削过程的分子动力学仿真计算，从原子空间角度分析了单晶硅纳米级磨削过程中原子瞬间位置变化、温度波动、作用力大小和势能波动等变化，解释了纳米级超精密磨削过程中材料的去除过程，描述了切屑形成过程和加工表面形成机理。分析了空位缺陷对加工过程和表面质量的影响，并对空位在仿真过程中的作用进行了研究。

英文摘要：

Based on the first principles,a molecular dynamics model of the grinding process of va- cancy defect monocrystal silicon was built and verified. The instantaneous distribution of atoms, the temperature, the grinding force, and the potential energy in atomic scale were analyzed. Then the micro -scale mechanism of the griinding process was explained,and the chip formation process and the ma- chined surface formation mechanism were described. The impact of vacancy on processing process and surface quality was analyzed and the effect of vacancy was also investigated during the simulation Process.