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

Abstract

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.