Graphene/Ti Interface Alloy Elements Aggregation and Interfacial Reaction Inhibition Mechanism
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 calcula-tions.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 dif-ferential 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 al-loys 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 graphene-reinforced titanium matrix composites.
NETL
NSTL
万方数据
