Adhesion at Diamond /Metal Interfaces: A Density Functional Theory Study

To understand the basic material properties required in selecting a metallic interlayer for enhanced adhesion of diamondcoatings on the substrates, the interfaces between diamond and metals with different carbide formation enthalpies (Cu, Ti, and Al) are studied using density functional theory. It is found that the work of separation decreases, while the interface energy increases, with the carbide formation enthalpy ΔHf (Tiys (Ti\u3eCu\u3eAl), is needed to achieve a higher overall interface strength. In addition, when the surface energy is larger than the interface energy, a wetted diamond/metal interface is formed during diamondnucleation, providing the strongest adhesion compared to other growth modes. These results indicate that a strong carbide-forming ability and a large surface energy of the interlayer promote nucleation and enhance the adhesion and interface strength of the coating/substrate system