Atomistic Study on the Sintering Process and the Strengthening Mechanism of Al-Graphene System

The powder metallurgy process of the Al–graphene system is conducted by molecular dynamics (MD) simulations to investigate the role of graphene. During the sintering process, graphene is considered to reduce the pore size and metal grain size based on the volume change and atomic configuration of the Al parts in the composite. Compared with the pure Al system, the space occupied by the same number of Al atoms in the sintered composite is 15–20 nm(3) smaller, and the sintered composite has about 5000 fewer arranged atoms. Because these models are carefully designed to avoid a serious deformation of graphene in the tension of sandwich-like composite models, the strengthening mechanism close to the experimental theory where graphene just serves to transfer a load can be studied dynamically. The boundary comprising of two phases is confirmed to hinder the motion of dislocations, while the crack grows along the interface beside graphene, forming a fracture surface of orderly arranged Al atoms. The results indicate that single-layer graphene (SLG) gives rise to an increase of 1.2 or 0.4 GPa in tensile strength when stretched in in-plane or normal direction, while bilayer graphene (BLG) brings a clear rise of 1.2–1.3 GPa in both directions. In both in-plane and normal stretching directions, the mechanical properties of the composite can be improved clearly by graphene giving rise to a strong boundary, new crack path, and more dense structure.