The diffusion behavior of the Al-Fe system was investigated by a classical molecular dynamics simulation for simulating the Al coating process on Fe. Two bulks were built as the model: one bulk contained Al atoms and the other was made from Fe atoms. The diffusion was studied at four different temperatures for 6 ns by utilizing a MEAM potential. The mean square displacement (MSD) and potential energy of Al and Fe atoms were recorded during the simulation. Fe atoms penetrated inside the Al lattice in low quantities and at a slower rate compared with the fast and large number of diffusing Al atoms that did not penetrate inside the Fe lattice. The diffusion coefficient was estimated by the fitting of the linear region from the MSD and time curves. The Arrhenius equation was used to find the activation energy and the frequency of attempts. The activation energy of Al was 0.83 eV, whereas that of Fe was 0.72 eV. The frequency of attempts for the Al and Fe atoms were ${1.03\times 10}^{-6}$and ${5.83\times 10}^{-8}$ m²/s, respectively. The diffusing mechanisms were studied, and it was found that the Fe atoms diffused into the Al lattice by the first-neighbor hopping mechanism. The potential energy of the Fe atoms increased as the Fe atoms penetrated the Al lattice.

Al-Fe 系统的扩散行为通过经典的分子动力学模拟来研究，以模拟 Fe 上的 Al 涂层过程。构建了两个块体作为模型：一个块体包含 Al 原子，另一个块体由 Fe 原子制成。通过利用 MEAM 电位在四个不同温度下研究了 6 ns 的扩散。在模拟过程中记录了 Al 和 Fe 原子的均方位移 (MSD) 和势能。与没有渗透到 Fe 晶格内部的快速和大量扩散的 Al 原子相比，Fe 原子以少量和较慢的速度渗透到 Al 晶格内部。通过从 MSD 和时间曲线拟合线性区域来估计扩散系数。Arrhenius 方程用于计算活化能和尝试频率。Al 的活化能为 0.83 eV，而 Fe 的活化能为 0.72 eV。Al 和 Fe 原子的尝试频率为${1.03\times 10}^{——6}$和 ${5.83\times 10}^{——8}$ m ² /s，分别。研究了扩散机制，发现Fe原子通过第一邻域跳跃机制扩散到Al晶格中。随着 Fe 原子穿透 Al 晶格，Fe 原子的势能增加。