Atomic-scale bonding strength and failure mechanisms of HfC/Ni/Ni3Al interfaces on low-index crystal planes: A combined HRTEM and first-principles study

The carbide/matrix interface in superalloys is susceptible to cracking under mechanical stress, yet the failure mechanisms require further investigation. The cohesive strength and stability of 32 interface models, including HfC(001)/Ni(001), HfC(011)/Ni(001), HfC(111)/Ni(001), HfC(001)/Ni 3 Al(011), and HfC(111)/Ni 3 Al(111) within the DZ125 superalloys , were investigated using first-principles calculations and experimental methods. The results indicate that the majority of interfaces demonstrate negative adhesion work (W ad ), indicating instability. However, Bridge4 model in HfC(001)/Ni 3 Al(011) show higher W ad and lower interface energy, suggesting improved stability. The interfacial cohesion is attributable to strong Ni-C covalent bonds . But interfacial fracture toughness results reveal that the majority of models are more susceptible to fracture at the interface. Fracture morphology analysis from tensile tests at room temperature and endurance tests at 760 °C/725 MPa confirms that cracks primarily initiate at the carbide/matrix interface. This study suggests that introducing Ta atoms could improve interface strength, as Ta-rich carbides reduce interfacial energy while increasing elastic energy, resulting in the formation of skeletal structures. The relationship between Hf-rich and Ta-rich carbides and their respective morphology was investigated. The findings provide insights into the failure mechanisms of carbide/matrix interface and offer theoretical guidance for enhancing interface strength in superalloy applications. • 32 interface models of HfC and matrix phases (Ni and Ni 3 Al) in the superalloy were established using first-principles calculations. • Stability and fracture toughness of the carbide-matrix interface were quantitatively evaluated through atomistic and electronic structure analysis. • The addition of Ta to HfC enhances the cohesion of carbide/matrix interface. • The relationship between Hf-rich and Ta-rich carbides and their morphologies was investigated.