Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals

Li, J.; Hallil, A.; Metsue, Arnaud; Oudriss, A.; Bouhattate, J.; Feaugas, X.

doi:10.1038/s41598-021-94107-6

Cited by 11 publications

(3 citation statements)

References 92 publications

(138 reference statements)

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“…Therefore, the relatively unexplored modeling frameworks that consider a continuum distribution of binding energies, 841 over trapping when the segregation energies are high but the migration energies are low. 842 However, it still remains unclear for steels, where a different behavior is expected for fcc or bcc phases. 843 Mogilny et al 844 have criticized GB acceleration interpretations, especially for electrochemical charging, and attributed fast diffusion to an increased flux by sliding dislocations.…”

Section: Chemical Reviewsmentioning

confidence: 99%

“…The first case is relevant for H transport through GBs, which has significance for nickel-based alloys. Fast diffusion dominates over trapping when the segregation energies are high but the migration energies are low . However, it still remains unclear for steels, where a different behavior is expected for fcc or bcc phases .…”

Section: Perspectives and Future Directionsmentioning

confidence: 99%

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Hydrogen Embrittlement as a Conspicuous Material Challenge─Comprehensive Review and Future Directions

Yu,

Díaz,

et al. 2024

Chem. Rev.

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Hydrogen is considered a clean and efficient energy carrier crucial for shaping the net-zero future. Large-scale production, transportation, storage, and use of green hydrogen are expected to be undertaken in the coming decades. As the smallest element in the universe, however, hydrogen can adsorb on, diffuse into, and interact with many metallic materials, degrading their mechanical properties. This multifaceted phenomenon is generically categorized as hydrogen embrittlement (HE). HE is one of the most complex material problems that arises as an outcome of the intricate interplay across specific spatial and temporal scales between the mechanical driving force and the material resistance fingerprinted by the microstructures and subsequently weakened by the presence of hydrogen. Based on recent developments in the field as well as our collective understanding, this Review is devoted to treating HE as a whole and providing a constructive and systematic discussion on hydrogen entry, diffusion, trapping, hydrogen–microstructure interaction mechanisms, and consequences of HE in steels, nickel alloys, and aluminum alloys used for energy transport and storage. HE in emerging material systems, such as high entropy alloys and additively manufactured materials, is also discussed. Priority has been particularly given to these less understood aspects. Combining perspectives of materials chemistry, materials science, mechanics, and artificial intelligence, this Review aspires to present a comprehensive and impartial viewpoint on the existing knowledge and conclude with our forecasts of various paths forward meant to fuel the exploration of future research regarding hydrogen-induced material challenges.

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Section: Chemical Reviewsmentioning

confidence: 99%

Section: Perspectives and Future Directionsmentioning

confidence: 99%

Hydrogen Embrittlement as a Conspicuous Material Challenge─Comprehensive Review and Future Directions

Yu,

Díaz,

et al. 2024

Chem. Rev.

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“…16,17 In such a case, H can be kinetically trapped inside the sample due to defects like dislocations and grain boundaries, which act as efficient sinks. 18,19 On the other hand, H can be incorporated into a metal under H 2 gas pressure at high temperatures. 20 In particular, high molar fractions of H have been reported in Ni, Fe, and Pd even at temperatures of 600 K and partial H 2 gas pressure of 1 bar.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu

Fotopoulos

Grau‐Crespo

Shluger

2023

Phys. Chem. Chem. Phys.

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Pathways of hydrogen atom diffusion at fcc Cu: Σ9 and Σ5 grain boundaries vs single crystal

Lousada,

Korzhavyi

2023

J Mater Sci

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The diffusion of H-atoms is relevant for innumerous physical–chemical processes in metals. A detailed understanding of diffusion in a polycrystalline material requires the knowledge of the activation energies (ΔEa’s) for diffusion at different defects. Here, we report a study of the diffusion of H-atoms at the Σ9 and Σ5 grain boundaries (GBs) of fcc Cu that are relevant for practical applications of the material. The complete set of possible diffusion pathways was determined for each GB and we compared the ΔEa at bulk fcc Cu with the landscape of ΔEa’s at these defects. We found that while a number of diffusion pathways at the GBs have high tortuosity, there are also many paths with very low tortuosity because of specific structural features of the interstitial GB sites. These data show that the diffusion of H-atoms at these GBs is highly directional but can be fast because at certain paths the ΔEa can be as low as 0.05 eV. The lowest energy paths for diffusion of H-atoms through the whole GB models are ΔEa = 0.05 eV for the Σ9 and ΔEa = 0.20 eV at Σ5 which compare with ΔEa = 0.42 eV for the bulk fcc crystal. This shows that H-atoms will be able to diffuse very fast at these defects. With the Laguerre–Voronoi tessellation method, we studied how the local atomic structure of the interstitial sites of the GBs leads to different ΔEa’s for diffusion of H-atoms. We found that the volume expansions and the coordination numbers alone cannot account for the magnitude of the ΔEa’s. Hence, we developed a symmetry quantifying parameter that measures the deviation of symmetry of the GB sites from that of the bulk octahedral site and hence accounts for the distortion at the GB site. Only when this parameter is introduced together with the volume expansions and the coordination numbers, it is possible to correlate the local structure with the ΔEa’s and to obtain descriptors of diffusion. The complete set of data shows that the extrapolation of diffusion data for H-atoms between different types of GBs is non-trivial and should be done with care.

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Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals

Cited by 11 publications

References 92 publications

Hydrogen Embrittlement as a Conspicuous Material Challenge─Comprehensive Review and Future Directions

Hydrogen Embrittlement as a Conspicuous Material Challenge─Comprehensive Review and Future Directions

Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu

Pathways of hydrogen atom diffusion at fcc Cu: Σ9 and Σ5 grain boundaries vs single crystal

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