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- Title
Effect of Metal Carbides on Hydrogen Embrittlement: A Density Functional Theory Study.
- Authors
Faye, Omar; Szpunar, Jerzy A.
- Abstract
This study uses plane wave density functional theory (DFT) to investigate the effect of certain metal carbides (Niobium carbide, Vanadium carbide, Titanium carbide, and Manganese sulfide) on hydrogen embrittlement in pipeline steels. Our results predict that the interaction of hydrogen molecules with these metal carbides occurs in the long range with binding energy varying in the energy window [0.043 eV to 0.70 eV].In addition, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since atomic state hydrogen interacts with NbC, VC, TiC, and MnS to cause embrittlement, we classified the strength of the hydrogen trapping as TiC + H > VC + H > NbC + H> MnS + H. In addition, our study reveals that the carbon site is a more favorable hydrogen-trapping site than the metal one.
- Subjects
HYDROGEN embrittlement of metals; DENSITY functional theory; DENSITY wave theory; TITANIUM carbide; HYDROGEN content of metals; MANGANOUS sulfide; NIOBIUM compounds
- Publication
Hydrogen, 2024, Vol 5, Issue 1, p137
- ISSN
2673-4141
- Publication type
Article
- DOI
10.3390/hydrogen5010009