▎ 摘　　要

The interface doping with transition metal elements (TM = Ti, Cr, Co, Ni) has been experimentally proved to be an effective pathway to improve the weak interface bonding of graphene/copper (Gr/Cu) composites. In this paper, the microscopic influencing mechanism of TM doping on the interface interaction and mechanical properties of Gr/Cu was investigated by the first-principles calculations. The sandwich model with graphene embedded in Cu matrix was adopted here to simulate the TM-doped interfaces. It is revealed that the introduction of TM doping elements can significantly improve the work of separation, which relates to the electronegativity difference between TM and Cu elements based on the analysis of the interface electronic structure. Then, the mechanical properties of the clean and TM-doped interfaces were studied by the rigid stretching and the relaxed stretching. We found that, in rigid case, the theoretical tensile strengths of different interfaces are positively correlated with the work of separation, and the electronegativity is also a main factor affecting the mechanical properties. Furthermore, a fitting function containing the element electronegativity was applied to get the stress-strain relationship curve, and the quantitative relationship between the interface bonding and mechanical properties determined in this work can be served as a favorable support for the experimental design of Gr/Cu composites.