Abstract
Based on the first-principles method, TiAlSiN/WC-Co interface models with graphene doped into the matrix, coating, and the coating/matrix are constructed. The interface adhesion work is calculated and modeled to study the interface bonding properties from the atomic microscopic point of view. The results show that the interface bonding properties of TiAlSiN/WC-Co can be improved when the matrix is doped with the main surface of intrinsic graphene, and the interface bonding property of TiAlSiN(N)/WC-Co can be improved when the coating and coating/matrix are doped separately with the main surface of intrinsic graphene or single vacancy defective graphene. Furthermore, the model electronic structures are analyzed. The results show that there exist strong Si/Co and N/Co covalent bonds in the interfaces when the matrix is doped with the main surface of intrinsic graphene, which causes the adhesion work of TiAlSiN/WC/msGR/Co to be greater than that of TiAlSiN/WC-Co. Additionally, when the graphene is doped into the coating, in the interface of TiAlSiN/msGR/TiAlSiN(N)/WC-Co, there exist strong N/Co covalent bonds that increase the interface adhesion work. Additionally, more charge transfer and orbital hybridization exist in the coating/matrix interface doped with the main surface of intrinsic graphene or single vacancy defective graphene, which explains the essential mechanism that the adhesion work of TiAlSiN(N)/msGR/WC-Co is greater than that of TiAlSiN(N)/WC-Co, and the adhesion work of TiAlSiN(N)/svGR/WC-Co is greater than that of TiAlSiN(N)/WC-Co.