▎ 摘　　要

The interface mechanical properties of graphene and titanium composites in traditional studies lack molecular dynamics simulation and cannot construct composite interface model. A method for studying the interfacial mechanical properties of graphene/titanium in composite materials based on beam search algorithm is proposed, using the beam search algorithm to simulate the tensile deformation of graphene and titanium to establish the graphene/titanium single and dual interface model. Using the molecular dynamics method to simulate the mechanical behavior of multilayer graphene interface, the interface model of graphene/titanium composites is constructed according to the simulation results, and the calculation formula of interface interaction energy is obtained. The experimental results show that using the proposed method, the graphene/titanium dual interface model has higher interlayer electron density than the single interface model, the electronic characteristics are smoother at the interface transition, and the interface is more stable. Graphene has an interfacial interaction with the titanium atoms adjacent to the upper and lower layers, and has the strongest covalent interaction with the nearest titanium atom layer, which is beneficial to reduce the energy of the composite system and improve the stability of the graphene/titanium composites.