he effect of Nb additive on Te-induced stress corrosion cracking in Ni alloy: a first-principles calculation

Nb can improve the resistance of Ni-based Hastelloy N alloy to Te-induced intergranular embrittlement. First-principles calculations are performed to research this mechanism by simulating the Ni(111) surface and the ∑5(012) grain boundary. The calculated adsorption energy suggests that Te atoms prefer diffusing along the grain boundary to forming the surface-reaction layer with Nb on surface of the Ni alloy. First-principles tensile tests show that the Nb segregation can enhance the cohesion of grain boundary. The strong Nb-Ni bonding can prevent the Te migration into the inside of the alloy. According to the Rice-Wang model, the strengthening/embrittling energies of Nb and Te are calculated, along with their mechanical and chemical components. The chemical bonds and electronic structures are analyzed to uncover the physical origin of the different effects of Te and Nb. Our work sheds lights on the effect of Nb additive on the Te-induced intergranular embrittlement in Hastelloy N alloy on the atomic and electronic level.