Al(001)表面上沉积Ti薄膜的分子动力学模拟

采用分子动力学模拟方法,研究了Ti原子连续沉积于Al(001)表面上的薄膜生长过程,分析了入射能量为0.1、5 eV和衬底温度为300、700 K时的界面结合及微观结构.模拟结果表明,增加入射能量和衬底温度,使Ti薄膜的表面越光滑;通过径向分布函数和键对分析技术对薄膜微观结构进行分析,发现衬底温度时薄膜微观结构影响较大,温度300 K及以下时,Ti薄膜主要是FCC结构,随着温度升高,FCC结构成分减少,无序结构成分增加,而入射能量则对薄膜微观结构没有明显影响.

The deposition of Ti adatom on Al (001) substrate by molecular dynamic simulation

Molecular dynamics (MD) are used to investigate the film growth process of Ti atoms depositing on Al (001) substrate successively. We focus on the intermixing and microstructure for diverse deposition process parameters including incident energy (0.1, 5 eV) and substrate temperature (300, 700 K). The results of simulation show that the surface roughness of the grown film could be reduced when the incident energy and /or substrate temperature increase. Furthermore, the microstructure of Ti thin film is studied by radial distribution function (RDF) and pair analysis technique (PA). It is demonstrated that increasing the substrate temperature has remarkable effect on the structural configuration of the deposited Ti films, while the incident energy dependency is negligible. When the substrate temperature is 300K and below, Ti thin film grows mainly with an FCC structure.As the temperature is increased, the components of FCC structure decreases,whereas the components of the disordered structure increases.