基于Brenner的REBO势函数,利用分子动力学方法模拟了含氢量不同的类金刚石薄膜的纳米压痕过程,依据得到的加载卸载曲线,计算了薄膜的刚度、硬度以及弹性模量.结果表明:类金刚石薄膜的硬度由氢含量和sp3键含量两个因素共同决定;当薄膜中氢含量小于39%时,薄膜硬度主要取决于sp3键含量,sp3键越多,硬度越高;当薄膜中氢含量达到52%,薄膜硬度则显著下降,此时氢的作用占据主导地位. Based on the REBO potential function of Brenner, the nanoindentation process of diamond-like carbon films with different hydrogen contents was simulated by molecular dynamics method, and the stiffness, hardness and elastic modulus of the films were calculated according to the loading-unloading curve obtained. The hardness of DLC film is determined by both hydrogen content and sp3 bond content. When the content of hydrogen in the film is less than 39%, the hardness of the film depends mainly on the content of sp3 bond. The more sp3 bond, the higher the hardness. The content of 52%, the film hardness decreased significantly, then the role of hydrogen dominance.