Atomistic insights into mechanical and fracture properties of lateral Gr/hBN nanosheets reinforced Titanium nanocomposites using MD simulations

Abstract

It is quite a development in material science and engineering to develop nanocomposites modified by reinforcement of pure and hybrid nanomaterials. In the current research, Molecular Dynamics (MD) simulations were performed to study atomic behaviour in Titanium (Ti)-based nanocomposites strengthened by pristine and defective lateral hybrid graphene/hexagonal boron-nitride (Gr/hBN) nanosheets. The computational models developed from this study exhibited an increase of nearly 100% in the mechanical performance of these Ti-based nanocomposites. The failure strengths of nanocomposites improved from 4.06 GPa to 8.01 GPa and 7.84 GPa upon the insertion of single and bi-crystalline (Gr/hBN and ^5|7Gr/hBN) nanosheets into the Ti matrices, respectively. However, the introduction of vacancy defects in nanosheets resulted in reduced mechanical performance of the nanocomposites. The interfacial characteristics namely interfacial shear and cohesive strengths were further analysed to validate the offered mechanical performances of the nanocomposites. The current research study also identifies the nanocomposite configurations of lightweight with superior mechanical characteristics, finding applications in marine, aerospace, automobile and electronics industries searching for lightweight and high-performance materials.