超薄类金刚石膜生长和结构特性的分子动力学模拟

Molecular dynamics simulation of the growth and structural properties of ultra-thin diamond-like carbon films

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.

Molecular dynamics simulations are performed to study the growth of diamond-like carbon （DLC） films with a thickness of 2-3nm on diamond （100） substrate. Some important structural properties characterizing the quality of the deposited films, such as spa hybridization fraction, film density, radial distribution function, are analyzed which turn out to be consistent with experimental results. The incident energy has significant influence on the structural properties, and hence film properties. Optimal properties are obtained when kinetic energy of the incident atoms is in the range 20-60eV. The incidence of energetic species is prerequisite for growing homogeneous, continuous and compact films. A steady-state intrinsic region is required to guarantee outstanding mechanical properties of the thin film.