DFT studies of sulfur induced stress corrosion cracking in nickel

• Published in: Computational materials science Vol. 44; no. 4; pp. 1236 - 1242
• Main Authors: Kart, H.H., Uludogan, M., Cagin, T.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.02.2009; Elsevier
• Subjects: Ab-initio calculation; Applied sciences; Condensed matter: structure, mechanical and thermal properties; Corrosion; Corrosion mechanisms; Density functional theory; Exact sciences and technology; Fatigue, brittleness, fracture, and cracks; Fractures; Grain boundary segregation; Grain boundary structure; Mechanical and acoustical properties of condensed matter; Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology; Mechanical properties of solids; Metals. Metallurgy; Nickel; Physics; Stress corrosion cracking; 64.30.Ef; 71.15.Mb; 71.15.Nc; Density functional theory; Nickel; Stress corrosion cracking; Grain boundary segregation; Ab-initio calculation; 64.70.Kd; Grain boundary structure; Total energy; Vienna ab initio simulation package; Embrittlement; Rupture; Density functional method; Ab initio calculations; Defect structure
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2008.08.007

The sulfur induced embrittlement of nickel Σ 5 (012), 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.