Traditional experiments are difficult to accurately and quantitatively measure the interfacial properties of composites, such as interfacial bonding strength, interfacial microelectronic structure, and other information. It is particularly necessary to carry out theoretical research for guiding the interface regulation of Fe/MCs composites. In this research, the first-principles calculation method is used to systematically study the interface bonding work; however, in order to simplify the first-principle calculation of the model, dislocation is not considered in this paper, including interface bonding characteristics and electronic properties of α-Fe- and NaCl-type transition metal carbides (Niobium Carbide (NbC) and Tantalum Carbide (TaC)). The interface energy is related to the bond energy between the interface Fe atoms, C atoms and metal M atoms, and the interface energy Fe/TaC < Fe/NbC. The bonding strength of the composite interface system is accurately measured, and the interface strengthening mechanism is analyzed from the perspectives of atomic bonding and electronic structure, which provides a scientific guiding ideology for regulating the interface structure of composite materials.
Keywords: interface binding energy; interface computing; micro nano ceramics; reaction in situ.