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采用蒙特卡罗方法和分子动力学方法相结合,模拟单晶硅微纳构件加工表面的时效过程,研究其对加工表面质量和构件力学性能的影响.模拟结果表明:在时效过程中,单晶硅微纳构件加工变质层的有序度显著提高,残余应力大幅降低,表面粗糙度略有增加,此外还发现加工变质层中非晶硅原子在时效过程中大幅减少,部分非晶硅出现了再结晶现象,其中部分BCT5-Si以及金属相(Si-II)结构原子转化为金刚石结构(Si-I).时效作用对加工后单晶硅微纳构件表面性能具有重要的影响,同时可以提高微纳构件的拉伸力学性能.
A Monte Carlo method and molecular dynamics method were combined to simulate the aging process of the machined surface of the single crystal silicon micro-nano component and study its influence on the machined surface quality and the mechanical properties of the component.The simulation results show that during the aging process, The ordered degree of the processed metamorphic layer of silicon micro-nano component is significantly increased, the residual stress is greatly reduced, and the surface roughness is slightly increased. In addition, the amorphous silicon atoms in the processed metamorphic layer are greatly reduced during aging, and some amorphous silicon appears (BCT5-Si) and Si-II (Si-I) atoms are converted into diamond structures (Si-I) .The aging effect on the surface properties of single crystal silicon micro-nano components after processing has an important impact, at the same time can improve Tensile Mechanical Properties of Micro / nano Components.