Interfacial Properties of ZnO Nanowire-Enhanced Carbon Fiber Composites: A Molecular Dynamics Simulation Study

The interfacial properties of ZnO nanowire (NW)/carbon fiber-reinforced epoxy composites are investigated using molecular dynamics (MD) simulations. An atomistic representative volume element (RVE) is developed in which a single ZnO NW is aligned on carbon fiber and embedded in the cross-linked epoxy. Effects of ZnO NWs on the fiber-matrix adhesion are studied by evaluating the fiber and the enhanced matrix interaction. The traction-separation behavior in both sliding mode (shear separation) and opening mode (normal separation) is evaluated. The cohesive parameters, including the peak traction and adhesion energy, are calculated in each mode. Different numbers of cross-linked epoxy units in the system are studied and validated. The interfacial properties of the hybrid system are compared with the simulated bare RVE containing fiber and epoxy. MD results showed that the interfacial strength is increased from 485 MPa to 1066 MPa with the ZnO NWs. The adhesion energy in both opening and sliding modes is significantly improved by growing ZnO NWs on the carbon fibers. In addition, the hybrid system shows more rate-independent behavior compared with the bare system in the opening mode.