Investigating the interfacial and tensile behaviour of Cu- and Ti-coated SWCNT/aluminium nanocomposites through molecular dynamics simulation

Using molecular dynamics simulations, this study investigates the mechanical performance of single-walled carbon nanotubes (SWCNTs) coated with copper (Cu) and titanium (Ti) in aluminium (Al) composites (Cu-CNT/Al and Ti-CNT/Al). Elastic modulus, ultimate tensile strength (UTS), failure strain, and the impact of CNT diameter, temperature, and strain rate are all assessed in relation to metallic coatings. To comprehend strengthening mechanisms, dislocation evolution and structural deformation under tensile loading are examined. The tensile response, dislocation evolution, and atomistic fracture behaviour suggest that Cu- and Ti-coated CNTs can transfer load more effectively and delay interfacial debonding compared with uncoated CNT/Al composites. These observations suggest improved interfacial load transfer. Compared with pure Al, the UTS increased by 173% and 145% for the Cu-CNT/Al and Ti-CNT/Al nanocomposites, respectively, while Young's modulus improved by 70.7% and 77.8%, respectively. The Ti-CNT/Al exhibits decreased UTS and fracture strain with temperature, whereas Cu-CNT/Al shows notable softening over 400 K. Ti-CNT/Al is substantially affected by strain rate, while Cu-CNT/Al is only minimally affected. These investigations support the creation of high-performance Al-based nanocomposites.