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First-principles an...
First-principles analysis of the stability and hydrogen adsorption properties of the α-Ti/α2-Ti3Al interface towards clarified hydrogen embrittlement mechanism of titanium alloys
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- Chen, Shuhui (author)
- National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 102206, People's Republic of China; State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute (LSMRI), Qingdao 266237, People's Republic of China
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- Liu, Min (author)
- New Materials Institute, University of Nottingham Ningbo China, Ningbo 315100, People's Republic of China
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- Leygraf, Christopher, 1946- (author)
- KTH,Materialvetenskap,Yt- och korrosionsvetenskap
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- Huang, Feifei (author)
- National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 102206, People's Republic of China
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- Fan, Lin (author)
- State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute (LSMRI), Qingdao 266237, People's Republic of China
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- Ma, Li (author)
- State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute (LSMRI), Qingdao 266237, People's Republic of China
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- Jin, Ying (author)
- National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 102206, People's Republic of China; Innovation Group of Marine Engineering Materials and Corrosion Control, Southern Marine Science and Engineering Guangdong Laboratory, Zhuhai 519080, People's Republic of China
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(creator_code:org_t)
- Elsevier BV, 2024
- 2024
- English.
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In: International journal of hydrogen energy. - : Elsevier BV. - 0360-3199 .- 1879-3487. ; 72, s. 338-348
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- First-principles calculations were employed to investigate the adsorption and diffusion energy of hydrogen (H) in the Ti/Ti3Al binary system, along with the evolution of the interfacial stability induced by the presence of H. The penetration energy barrier indicates that H can more easily penetrate the substrate through the Ti/Ti3Al interface. The formation energy of H increases with distance from the interface and the Ti/Ti3Al interface acts as a sink for trapping hydrogen interstitials. When all interstitial sites are completely occupied by H, the cleavage energy along the interface decreases from 1.935 to 1.094 J/m2, suggesting that H doping significantly reduces the strength of the Ti-Ti3Al (01–10) interface. When the area density of H-doping at the interface exceeds 0.37 atoms/Å2, the α-Ti lattice expands. Consistent with experimental observations, this triggers atomic migration and the generation of Ti-hydrides. Further analysis of the atomic structure and Bader charge transfers indicate that the interaction of Ti and H can alter the localized electronic structure of Al, leading to a weakened interface due to loss of interface bond strength. In summary, the theoretical calculations have provided new insights into possible hydrogen embrittlement (HE) mechanism in titanium alloys.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Corrosion
- DFT
- HE
- Hydrogen-embrittlement
- Titanium
Publication and Content Type
- ref (subject category)
- art (subject category)
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