DFT studies of sulfur induced stress corrosion cracking in nickel

The sulfur induced embrittlement of nickel Σ 5 (0 1 2), a symmetrical tilt grain boundary, has been studied to understand why and how impurity atoms weaken the grain boundaries of nickel. By using first-principles calculations, the effect of concentration of sulfur has been investigated to comprehend the basic rules on the deterioration of a nickel grain boundary. We have found that the extension of the nickel grain boundary is a result of the repulsion of the segregated and neighboring sulfur atoms.