Selection of Interfacial Metals for Si3N4 Ceramics by the Density Functional Theory

Abstract Si3N4 has high mechanical strength and thermal cycling resistance, which can ensure reliability of electronic substrates under extreme environment. To enhance the wettability of ceramics and metal during the bonding process, it is necessary to use active metal. In this paper, charge density difference, density of sates and Bader charge of Si3N4 interfaces with Ti, Cr and Ni are respectively studied by first principles calculation. Results suggest that the electron transfer at the Si3N4(11 2 ¯ 0)/Ti(0001) interface is sufficient and the orbital hybridization of N and Ti is strong, indicating that it is the optimal interface between Si3N4 ceramics and metals.