DFT studies of sulfur induced stress corrosion cracking in nickel Academic Article

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.

authors

• Cagin, Tahir

published proceedings

• COMPUTATIONAL MATERIALS SCIENCE

author list (cited authors)

• Kart, H. H., Uludogan, M., & Cagin, T.

citation count

• 32

complete list of authors

• Kart, HH||Uludogan, M||Cagin, T

publication date

• February 2009

publisher

• Elsevier  Publisher

published in

• COMPUTATIONAL MATERIALS SCIENCE  Journal

keywords

• Ab-initio Calculation
• Density Functional Theory
• Grain Boundary Segregation
• Grain Boundary Structure
• Nickel
• Stress Corrosion Cracking

Digital Object Identifier (DOI)

• 10.1016/j.commatsci.2008.08.007

start page

• 1236

end page

• 1242

volume

• 44

issue

• 4

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.commatsci.2008.08.007