Abstract
Density functional theory and first-principles computational tensile test were used to investigate the intergranular-stress corrosion mechanism of brass in H2S environment. Results show that the complicated structure of grain boundary makes H2S and its decomposed corrosive ions adsorb on the surface more easily. The segregation of Zn atoms is conducive to the decomposition of H2S and the permeation of H atom. H permeation in the grain boundary can weaken the strength of metallic bond. GB structure, Zn segregation and H permeation all facilitate the intergranular-stress corrosion process of brass in H2S environment under the action of external stress.
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