Abstract The atomic diffusion behavior of Mo/Au interface was investigated by using molecular dynamics (MD) simulations which combines classical diffusion theory and molecular dynamics simulation, mutual diffusion coefficient and radial distribution function of Mo atoms and Au atoms were obtained. The results indicate that Au atoms can diffuse into Mo layer, while Mo atoms diffuse onto the surface of Au layer extremely difficult. The mutual diffusion coefficients and degree of atomic disorder (Mo and Au atoms) increase with the increase of diffusion temperature. The results were verified by scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS) analysis. The Mo 3d characteristic peaks can not be detected on the surface of Mo/Au film at annealing temperature below 673 K, which indicates that Mo atoms can not reach the surfaces of Au layers through the atomic diffusion behavior. The experimental results agree well with the simulation results. However, Mo/Au film structure has been destroyed due to aggregated Au grains at annealing temperature 973 K. Therefore, the experimental results should be taken into account in MD simulations.

中文翻译：

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Mo/Au界面原子扩散行为研究

摘要 采用经典扩散理论与分子动力学模拟相结合的分子动力学(MD)模拟方法研究了Mo/Au界面的原子扩散行为，得到了Mo原子和Au原子的相互扩散系数和径向分布函数。结果表明，Au原子可以扩散到Mo层中，而Mo原子很难扩散到Au层表面。相互扩散系数和原子无序程度（Mo和Au原子）随着扩散温度的升高而增加。结果通过扫描电子显微镜 (SEM) 和 X 射线光电子能谱 (XPS) 分析进行验证。在退火温度低于 673 K 时，在 Mo/Au 薄膜表面无法检测到 Mo 3d 特征峰，这表明 Mo 原子无法通过原子扩散行为到达 Au 层的表面。实验结果与模拟结果吻合良好。然而，由于在 973 K 退火温度下聚集的 Au 晶粒，Mo/Au 膜结构已被破坏。因此，在 MD 模拟中应考虑实验结果。