Molecular dynamics simulation for interfacial properties of carbon nanotube reinforced aluminum composites

A molecular dynamics (MD) simulation method has been used to predict the interfacial behavior of single-wall carbon nanotube (CNT) reinforced aluminum (Al) composites. At the interface of the CNT and the Al, only van der Waals interaction was considered. The effect of CNT volume fraction and chirality on CNT pull-out has been studied for the first time with a proper distinction between them. The length of all the CNTs was kept constant throughout the study. The approach used in this work was validated with an earlier study. The present study revealed that the average pull-out load was found proportional to both the CNT volume fraction as well as the diameter. The smaller diameter CNTs improved the interfacial shear strength (ISS) at lower volume fraction significantly in comparison to that of the larger diameter CNTs. The highest improvement of 38.7% was observed in the ISS during pull-out of (6, 6) CNT at a CNT volume fraction of 3.17%. The average energy increment was found to be increasing with CNT volume fraction and was higher for larger diameter CNTs. (paper)