Interface Bonding Mechanism of Ti3Al0.125Cr0.875 N/WC Carbide: A First Principles Study.

The interface bonding mechanism between Ti₃Al_0.125Cr_0.875 N coating and WC carbide tool is calculated and analyzed based on the first-principles calculations in this paper. The Ti₃Al_0.125Cr_0.875 N(010) (Cr)/WC (100) interface structure is the most stable interface model by calculating the adhesion work, interface energy and fracture toughness of the interface structure. When subjected to external forces, cracks tend to appear in the matrix, which has a certain protection effect on the interface joint. Furthermore, the bonding nature and bonding characteristics at the interface are further explained from the perspective of electronic structure. A new Cr-C bond is formed at the interface, and the bond length is 1.832 nm, which is smaller than other bond lengths in the interface structure, making the interface more stable. It provides theoretical basis for the research of carbide tool interface in future. [ABSTRACT FROM AUTHOR]