First-Principles Study on the Influence of Crystal Structures on the Interface Properties of Graphene/Titanium Composites

In recent years, significant advancements have been made in the fabrication and application of graphene-reinforced metal matrix composites. The remarkable mechanical properties of graphene have led to a substantial enhancement in the strength of titanium-based composites reinforced with graphene nanosheets. However, the occurrence of severe interfacial reactions remains one of the most challenging issues in graphene-reinforced titanium matrix composites. This study, grounded in first principles, investigates the interfacial bonding between pure titanium and graphene across two distinct crystal structures, as well as the impact of vacancy defects on the composite’s interfacial structure. The bond strength between beta titanium and graphene is found to be relatively weaker, which may facilitate a reduction in the reactivity between graphene and titanium. Furthermore, the presence of vacancy defects is identified as a crucial factor influencing the formation of titanium carbide. This study presents a novel approach to enhance the interfacial adhesion between graphene and titanium.