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

Abstract

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.

Effects of graphene pull‐out on the interfacial mechanical properties of alumina/graphene nanocomposite ceramic tool materials: Molecular dynamics analysis and material preparation

“…Until graphene is completely pulled out, the F s is close to zero. The trend obtained in Figure 5 is consistent with the results in the simulation 36 and the simulation of single‐walled CNTs pulling‐out of Al 2 O 3 matrix 37 …”

“…The trend obtained in Figure 5 is consistent with the results in the simulation 36 and the simulation of single-walled CNTs pulling-out of Al 2 O 3 matrix. 37 According to the above analysis, the pull-out process of graphene can be divided into three stages. Stage I occurs at the pull-out distance of approximately 0-10 Å, where F s rapidly increases to a maximum value and then rapidly decreases.…”

Mechanical properties of aluminum/SiNT nanocomposite

“…17 In addition, the effect of different temperatures on the maximum shear stress of aluminum-graphene composite was studied using the molecular dynamics method. 18 In addition, Patel et al 19 predicted the interfacial properties of aluminum single-walled carbon nanotube (SWCNT) composite using molecular dynamics.…”