Structural modelling and mechanical behaviors of graphene/carbon nanotubes reinforced metal matrix composites via atomic-scale simulations: A review

Due to their excellent mechanical properties including high modulus, high strength, large ductility and low density, nanocarbon like the graphene (Gr) and carbon nanotubes (CNTs) have become potential reinforcements in metal matrix composites (MMCs). Dislocation impediment and load transfer across nanocarbon/metal interfaces could strengthen the nanocarbon reinforced MMCs as well as micro-/nano-scale hybrid MMCs. Due to complex composite structures and interfacial microstructures, large difficulties exist in indicating the microscopic structure-property relationships by continuum mechanical simulations and experimental approaches. Considering the situations above, the atomic-scale simulations including first-principles and molecular dynamics simulation are suitable to investigate the microscopic structure-property relationships of nanocarbon reinforced MMCs, in which the physical properties, crystal orientations, interfacial structures and mechanical behaviors could be studied under a wide range of working temperatures and strain rates, etc. In recent years, the development of advanced computation techniques including material database, machine learning and parallel computing have enlarged the research works in the atomic-scale simulations of nanocarbon reinforced MMCs. Therefore, a systematical review of atomic-scale simulation and mechanical behaviors of nanocarbon reinforced MMCs is conducted in this study. Atomic-scale simulation methodologies are first introduced, while the atomic-scale structural models of nanocarbon reinforced MMCs are discussed as follows. Next, different atomic-scale mechanical deformations containing tensile, compressive, shear and bending mechanical deformations of nanocarbon reinforced MMCs are summarized. Moreover, the multi-scale simulations of nanocarbon reinforced MMCs are reviewed as well, while the perspectives of atomic-scale simulations of nanocarbon reinforced MMCs are suggested for the future research works based on advanced computation techniques.