Investigation on tensile properties and failure mechanism of Ni3Al(001)/ Ni3Ta(001) interface using the first-principles method

Based on the first principle, we construct a set of Ni3Al/Ni3Ta interfacial tensile models with equiproportional increasing strain. The tendency of crack generation during interfacial fracture is studied by microscopic changes at the atomic scale. Also, for the interface model we calculated the mechanical properties of the interface. Based on the calculation results, we found that the interface model has good metal ductility and good mechanical properties. Through data analysis, we also found that the interface bonding is stable in the interface model, and the cracks are mainly generated in the Ni3Ta crystal model and at the interface joint. The main cause of these interfacial shears is the weakened Ni-Ta and Ni-Al bonding due to the stretched directional displacement of the central nickel atom in both crystal models, which leads to interfacial failure.

Automated summary

Based on the first principle, a series of Ni3Al/Ni3Ta interfacial tensile models with equiproportional increasing strain are constructed. The tendency of crack generation during interfacial fracture is investigated by observing microscopic changes at the atomic scale. The mechanical properties of the interface model are also calculated, showing good metal ductility and mechanical properties. Through data analysis, it is found that the interface bonding is stable and cracks mainly occur in the Ni3Ta crystal model and at the interface joint due to weakened Ni-Ta and Ni-Al bonding caused by the stretched directional displacement of the central nickel atom in both crystal models, leading to interfacial failure.