Carbon nanotubes (CNTs)/Al interface interaction is critical to the mechanical properties of CNT-reinforced Al matrix composites. In this study, the effect of different defects (oxygen and carbon adatoms, n-type N substitution and p-type B substitution) on the interactions between a (5, 5) CNT and an Al (111) surface is studied based on first-principles total energy calculations. It is found that the defects can enhance the interaction between the CNT and Al (111) surface in different degree due to the different valence electron configurations of the interfacial defect atoms, as well as the different influences of the defects on the electronic structures of the CNT. The results are helpful for the improvement of the interfacial interactions between CNTs and Al matrix via the introduction of the defects at the interface to enhance the mechanical properties of CNT-reinforced Al matrix composites.
This work was supported by the National Natural Science Foundation of China (Grants No. 51531004). The work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).
©2016 Walter de Gruyter Berlin/Boston