Molecular Dynamics (MD) simulations were used to investigate the mechanical response and interfacial mixing of Al/Fe system loaded in uniaxial compression at a constant strain rate of 5 × 10⁷s⁻¹ and five temperatures (150, 300, 500, 700, and 900 K). During the simulations, the temperature was kept below the melting temperature of aluminium (∼933 K) so that stress assisted solid-state mixing is examined. For that purpose, the accuracy of the Al–Fe.eam.fs potential was validated though static simulations of pure Al and Fe crystals separately. Then, the mechanical response of Al/Fe system under compression was simulated. The onset of nucleation of dislocations in both materials was observed shortly after relaxation. Under the employed conditions of compression and temperature, the simulations revealed that dislocations movements were accompanied by significant interfacial mixing. Considering that temperature and stress are two factors that drive atoms out of their stable positions, it was found that large stresses have a more pronounced effect on this movement. Even at relatively low temperatures, the aluminium and iron atoms exhibited significant interfacial mixing under externally applied high compressive stress. Radial distribution function (RDF) computations for the Al and Fe atoms at the interface suggest that mixing in the solid-state resulted in the formation of FeAl intermetallic compound (CsCl crystal structure).

分子动力学（MD）模拟用于研究以5×10 ⁷ s ^-1的恒定应变率单轴压缩加载的Al / Fe系统的机械响应和界面混合和五个温度（150、300、500、700和900 K）。在模拟过程中，温度保持在铝的熔化温度（约933 K）以下，以便检查应力辅助的固态混合。为此，通过分别对纯Al和Fe晶体进行静态模拟，验证了Al–Fe.eam.fs电位的精度。然后，模拟了压缩状态下Al / Fe系统的力学响应。松弛后不久，观察到两种材料中位错成核的开始。在所采用的压缩和温度条件下，模拟显示位错运动伴随着明显的界面混合。考虑到温度和应力是使原子脱离其稳定位置的两个因素，已经发现，较大的应力对该运动有更明显的影响。即使在相对较低的温度下，铝和铁原子在外部施加的高压缩应力下也表现出明显的界面混合。界面处Al和Fe原子的径向分布函数（RDF）计算表明，固态混合会形成FeAl金属间化合物（CsCl晶体结构）。