Molecular dynamics investigation for mechanical and failure behaviors of carbon nanotube-reinforced functionally graded aluminum–copper nanocomposites

In this study, molecular dynamics simulation is carried out to investigate the mechanical properties and failure behavior of a novel carbon nanotube-reinforced aluminum-copper alloy nanocomposite (Al–Cu/CNT). The study explores the influence of several key parameters, including the volume fraction of the carbon nanotubes (CNT), the diameter of CNT, the structure (zigzag, armchair, and chiral) of CNT, and the applied strain rate on the mechanical behavior of Al–Cu /CNT nanocomposite structure. The MD simulation results reveal that increasing the volume fraction of the CNT evidently increases the modulus of elasticity whereas it has no detrimental effect on the failure strain levels of the nanocomposites. The size of the CNT exhibits an inverse relationship with the elastic modulus. It is noted that increasing the size of the armchair CNTs results in lower elastic modulus levels and higher failure strain levels. The failure behavior of the Al–Cu /CNT nanocomposite is observed to vary according to the structure of the CNT. The nanostructure with zigzag CNTs experiences a gradual failure mode whilst armchair CNTs lead to a sudden failure in the nanostructures. The applied strain rate plays a minor role on the elastic modulus, but a slight increase in failure strain levels is observed at higher strain rates. The mechanical behavior of functionally graded Al–Cu alloy reinforced with CNT is also investigated (Al–Cu FGM/CNT). Minor changes are noticed in the elastic modulus and the failure strain levels of Al–Cu FGM/CNT with different material variations