This invention relates to a method for predicting the fracture behavior of the
brazing interface of high-
nitrogen steel-
molybdenum-
niobium alloy based on multi-element coupled modeling, comprising: S1, constructing an initial pure
metal crystal structure model; S2, optimizing the geometric structure of the model; S3,
cutting the model to construct multiple
crystal plane models containing different atomic layer thicknesses; S4, performing convergence tests on the multiple
crystal plane models respectively; S5, constructing a high-
nitrogen steel
principal element /
brazing filler metal principal element pure
metal interface model and a
molybdenum-
niobium alloy principal element /
brazing filler metal principal element pure
metal interface model; S6, constructing a realistic brazing interface composite model with multi-element metallurgical interaction characteristics through atomic substitution; S7, calculating interface adhesion work data and
electronic structure data to predict the preferential fracture location and fracture mode. The realistic brazing
interface model constructed by this invention with multi-element coupled
doping can simulate element segregation and phase transformation in actual brazing, quickly infer
stress concentration areas and predict fracture
modes, significantly shortening the research and development cycle and reducing costs.