DFT studies of sulfur induced stress corrosion cracking in nickel |
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| Authors: | H.H. Kart M. Uludogan T. Cagin |
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| Affiliation: | aDepartment of Physics, Pamukkale University, Kinikli Campus, 20020 Denizli, Turkey;bDepartment of Chemical Engineering, Texas A&M University, Texas, TX 77845-3122, USA |
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| Abstract: | 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. |
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| Keywords: | Nickel Ab-initio calculation Grain boundary segregation Density functional theory Stress corrosion cracking Grain boundary structure |
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