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In recent years, the booming development in the field of metamaterials has provided new opportunities to introduce the concept of metamaterials into carbon fiber composites with the aim of enhancing material properties. In order to optimize the interfacial properties of carbon fiber composites, researchers have designed a series of novel interfacial materials, surface modification techniques, and interfacial engineering methods by modulating the interfacial structure and properties. Among them, the interfacial behavior of carbon fiber reinforced resin matrix composites was investigated using Molecular Dynamics (MD) simulation, and a carbon fiber/epoxy shear model with unoxidized and 10% hydroxyl group on the surface was constructed using Material Studio software to simulate the detachment of the carbon fibers from the epoxy resin matrix. The microscopic behavior of the carbon fiber/epoxy interface was investigated, including the change of interfacial mechanical properties under functionalization treatment and loading conditions, and the in-plane shear damage mechanism. The results show that the main mechanism of composite interface damage is shear slip behavior, and under the simulated in-plane shear loading conditions, the elastic phase is firstly entered in the separation damage process, when the interaction energy between carbon fiber and epoxy resin atoms changes, followed by a rapid increase of hydrogen bonding in the non-bonding energy. The treatment of carbon fibers with oxidized functional groups can enhance the interaction between carbon fibers and epoxy resin, which is beneficial for stress transfer and improves the interfacial strength. This study provides an in-depth understanding of the damage mechanism of carbon fiber/epoxy resin materials on a microscopic scale, which is of great theoretical significance for exploring carbon fiber reinforced resin matrix composites.
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