利用分子动力学模拟方法研究了2—3nm厚的类金刚石(DLC)薄膜在金刚石基体(100)表面上的生长过程.分析了用来表征沉积后无定型碳膜质量的重要结构特性,如sp3杂化比例、薄膜密度、径向分布函数等,计算结果和现有的实验结果基本一致.不同入射原子能量对结构特性进而对薄膜性能有重要影响,入射原子能量在20—60eV时,薄膜可以获得最优性能.载能原子入射是生长均匀、连续、致密固体薄膜的前提,稳定的中间区域对于保证薄膜优良的力学性质是必需的. The growth of 2-3 nm thick DLC film on the surface of diamond substrate (100) was investigated by molecular dynamics simulation method, and the important structural characteristics used to characterize the amorphous carbon film after deposition were analyzed, such as sp3 The ratio of hybridization, the density of the film and the radial distribution function are basically the same as the existing experimental results.The energy of different incident atoms has an important influence on the structural properties and thus the film properties. When the incident atomic energy is in the range of 20-60 eV, And the best performance is obtained.It is a prerequisite for the growth of uniform, continuous and dense solid films that the carrier atoms are incident, and the stable middle region is necessary to ensure the excellent mechanical properties of the films.