Mechanical and fracture behaviour of pristine and defective single/ bi-crystal graphene/Ti nanocomposites using molecular dynamics simulations

Metal matrix nanocomposites (MMNCs) are emerging as lightweight but strong propositions with high specific strength and elastic modulus for specific design applications. In the present paper, single-crystal (GrNSs) and bi-crystalline graphene nanosheets (5|7GrNSs) were reinforced into titanium (Ti) matrices to investigate the mechanical and fracture characteristics of Ti-based MMNCs i.e. TiGrNCs and 5|7TiGrNCs, using molecular dynamics (MD). Based on our findings it can be observed that the use of GrNSs helps improve the strength of Ti in a significant manner. The results further demonstrate that the presence of grain boundaries (GBs) did not exert a significant impact on the mechanical properties of nanocomposites (NCs). Moreover, the presence of vacancies and grain boundaries did not deteriorate the mechanical properties of NCs in a deleterious manner. These outcomes will help in the development of NCs that are both lightweight and structurally stronger for the automotive, marine, and aerospace industries.