▎ 摘　　要

Molecular dynamics (MD) simulations of the titanium-graphene nanocomposites (TiGNCs) under uniaxial tension are carried out to investigate the mechanical properties and reinforcement mechanism of graphene in composites. It is found that introduction of mechanically robust graphene limits the strain-induced dislocation and amorphization and thereby highly improves the mechanical properties of metallic titanium that are greatly affected by the crystal stacking orientation of graphene and titanium layers. The thickness of titanium layers, interface interaction and working temperature play an important role in the mechanical strength and elastic moduli of composites. The results show the mechanical properties of TiGNCs are monotonically enhanced with reduction of the titanium layer thickness and working temperature, and the Young's modulus obtained by MD simulation are higher than that predicted by the rule of mixture (ROM) due to consideration of interfacial interaction in computational calculation. In addition, once the critical thickness of titanium layer is reached, graphene wrinkles are induced in composites because of Poisson's effect induced large lateral compression stress in the interface region. This study provides helpful insights into fundamental understanding reinforcing mechanism of graphene and ultimately contribute to the optimal design and performance of mechanically robust graphene-based metallic composites. Graphic abstract