The laser induced damage in high-power laser system has received much attention in the area of laser engineering. Optical components with contaminants, which are installed in the final optical assembly (FOA), can be severely damaged under the action of extremely high laser energy. So the ultra-high cleanliness inside the high-energy laser system is required for both optical and mechanical components. Research shows that a large part of the metal particulate contaminants inside the device come from the mechanical components. The metal particulate contaminants are produced when mechanical structure surface is damaged under the irradiation of stray light. However the research about the cleanliness inside the device is mostly concentrated on the surfaces of optical components currently. The laser ablation of the mechanical components absorbing contaminants is studied little, so it is quite important to investigate the ablation mechanism of mechanical components under laser irradiation. Due to the presence of contaminants on the surfaces of mechanical components, laser ablation of monocrystalline iron absorbing contaminants is investigated by using molecular dynamics simulation. The ablation process of iron material under laser irradiation is presented. The influences of loading mode and energy density of laser as well as contamination on the surface are analyzed in the ablation process of monocrystalline iron. The results indicate that the surface atoms of monocrystalline iron show different motion states under the violent collision of contaminants atoms after laser loading. Ablated iron can be divided into ablation zone, melting zone and crystal zone according to the variation of the temperature and mass density of the atoms in each region of the ablated material. The atoms in each region show macroscopic characteristics of gaseous, liquid and solid atoms respectively. Iron is damaged more easily when laser energy is instantaneously loaded. Contaminants on the surface of iron can be removed, and iron cannot be damaged when laser energy density is below 0.0064 J/cm ². The result of the analysis shows that the presence of contaminants makes the ablation of iron easier. Different energy loading modes affect the heat transfer mode directly. Monocrystalline iron materials are more likely to be damaged in the mode of adiabatic laser ablation in the case of short laser pulse. Thermal effect can be thought as a dominant factor for the ablation in the case of long laser pulse. The research results of this paper are helpful for providing the theoretical basis for improving the cleanliness of high-power laser system.