中文摘要：

利用分子动力学模拟了Ti原子在AI（001）表面的薄膜生长过程，通过对沉积薄膜表面粗糙度、径向分布函数、键对含量比的计算和界面结合的分析，研究入射能量对薄膜质量的影响。结果表明：当入射能量为0．1eV时，Ti薄膜粗糙，随着入射能量的增加，薄膜表面粗糙度降低，薄膜越趋于层状生长；Ti原子仅入射到基体最表面2层，仅为表面结合，无金属化合物；入射能量对Ti薄膜微观结构的影响很小，且Ti薄膜以fcc结构为主。

英文摘要：

Molecular dynamics （h4D） method was used to simulate the film growth process of Ti atoms depositing on Al（001） substrate under various incident energies. In order to study the effect of incident energy on the deposited films, root-mean-square roughness, radial distribution function, the percentage of pair bonds and interface bonding were calculated and analyzed. The results indicate that the Ti film is rough when the energy value is 0. 1 eV. The surface roughness decreases with the increase of the incident energy, and the film tends to grow layer by layer. No atoms can be implanted into the depth beyond the second layer, that is, the intermixing amount is interface-confined, instead of compounds. Increasing the incident energy has minor effects on the microstructure of Ti thin film, growing with an fcc structure.