Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/6882
Title: DFT studies of sulfur induced stress corrosion cracking in nickel
Authors: Kart, Hasan Hüseyin
Uludoğan, Mustafa
Çağın, Tahir
Keywords: Ab-initio calculation
Density functional theory
Grain boundary segregation
Grain boundary structure
Nickel
Stress corrosion cracking
Atomic physics
Atoms
Corrosion
Cracking (chemical)
Grain boundaries
Grain size and shape
Nickel alloys
Programming theory
Residual stresses
Segregation (metallography)
Sulfur
Impurity atoms
Sulfur atoms
Tilt grain boundary
Abstract: The sulfur induced embrittlement of nickel ? 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. © 2008 Elsevier B.V. All rights reserved.
URI: https://hdl.handle.net/11499/6882
https://doi.org/10.1016/j.commatsci.2008.08.007
ISSN: 0927-0256
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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