The bonding strength of a Gr/Mg2Si interface was calculated by first principles. Graphene can form a stable, completely coherent interface with Mg2Si. When the (0001) Gr/(001) Mg2Si crystal plane is combined, the mismatch degree is 5.394%, which conforms to the two-dimensional lattice mismatch theory. At the interface between Gr/Mg2Si, chemical bonds were not formed, there was only a strong van der Waals force; the interfaces composed of three low index surfaces (001), (011) and (111) of Mg2Si and Gr (0001) have smaller interfacial adhesion work and larger interfacial energy, the interfacial energy of Gr/Mg2Si is much larger than that of α-Al/Al melt and Gr/Al interfacial (0.15 J/m2, 0.16 J/m2), and the interface distance of a stable interface is larger than the bond length of a chemical bond. The interface charge density difference diagram and density of states curve show that there is only strong van der Waals force in a Gr/Mg2Si interface. Therefore, when the Gr/AlSi10Mg composite is stressed and deformed, the Gr/Mg2Si interface in the composite is easy to separate and become the crack propagation source. The Gr/Mg2Si interface should be avoided in the preparation of Gr/AlSi10Mg composite.
First-Principles Study on Graphene/Mg2Si Interface of Selective Laser Melting Graphene/Aluminum Matrix Composites