1. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
2. National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, China
3. Center for Analysis, Measurement and Computing, Harbin Institute of Technology, Harbin 150001, China
Graphene/Ti composites are highly competitive metal matrix materials due to their lightweight, high specific strength and excellent corrosion resistance.However, the development and application of graphene/Ti matrix composites have been seriously hindered by the violent interfacial reaction between graphene and titanium. This paper investigates the effects of alloying elements on the interfacial behavior and electronic structure of graphene/Ti composites using first-principle calculations. A doping model for the Ti/graphene/Ti interface is constructed using 9 alloying elements (Ta, Mo, Sn, Pd, Si, Ni, Co, Mn and N), and various parameters such as interfacial bias energies, electronic density of states, layout analysis, and differential charge densities are calculated. The results indicate that the interfacial bias ability is weak when the doped alloying elements are Ta, Mo and Sn. Meanwhile, the analysis of electronic properties reveals that all 9 alloying elements weaken the charge transfer between Ti and C atoms. Through in-depth research, we provide new ways for the design of new matrix titanium alloys and the design of high-performance graphene-reinforced titanium matrix composites. This study provides an important reference for the design of new matrix titanium alloys for high-performance graphenereinforced titanium matrix composites.