Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study
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arXiv
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| Formato: | Preprint |
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2024
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| _version_ | 1866914855433273344 |
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| author | Guzmán, Abril Azócar Janisch, Rebecca |
| author_facet | Guzmán, Abril Azócar Janisch, Rebecca |
| contents | Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this mechanism, where they can provide trapping sites or act as hydrogen diffusion pathways. The interaction of H with GBs and other crystallographic defects, and thus the solubility and distribution of H in the microstructure, depends on the concentration, chemical potential, and local stress. Therefore, for a quantitative assessment of HEDE, a generalized solution energy in conjunction with the cohesive strength as a function of hydrogen coverage is needed. In this paper, we carry out density functional theory calculations to investigate the influence of H on the decohesion of the $Σ$5(310)[001] and $Σ$3(112)[1$\bar{1}$0] symmetrical tilt GBs in bcc Fe, as examples for open and close-packed GB structures. A method to identify the segregation sites at the GB plane is proposed. The results indicate that at higher local concentrations, H leads to a significant reduction of the cohesive strength of the GB planes, significantly more pronounced at the $Σ$5 than at the $Σ$3 GB. Interestingly, at finite stress, the $Σ$3 GB becomes more favorable for H solution, as opposed to the case of zero stress, where the $Σ$5 GB is more attractive. This suggests that, under certain conditions, stresses in the microstructure can lead to a redistribution of H to the stronger grain boundary, which opens a path to designing H-resistant microstructures. To round up our study, we investigate the effects of typical alloying elements in ferritic steel, C, V, Cr, and Mn, on the solubility of H and the strength of the GBs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_04741 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study Guzmán, Abril Azócar Janisch, Rebecca Materials Science Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this mechanism, where they can provide trapping sites or act as hydrogen diffusion pathways. The interaction of H with GBs and other crystallographic defects, and thus the solubility and distribution of H in the microstructure, depends on the concentration, chemical potential, and local stress. Therefore, for a quantitative assessment of HEDE, a generalized solution energy in conjunction with the cohesive strength as a function of hydrogen coverage is needed. In this paper, we carry out density functional theory calculations to investigate the influence of H on the decohesion of the $Σ$5(310)[001] and $Σ$3(112)[1$\bar{1}$0] symmetrical tilt GBs in bcc Fe, as examples for open and close-packed GB structures. A method to identify the segregation sites at the GB plane is proposed. The results indicate that at higher local concentrations, H leads to a significant reduction of the cohesive strength of the GB planes, significantly more pronounced at the $Σ$5 than at the $Σ$3 GB. Interestingly, at finite stress, the $Σ$3 GB becomes more favorable for H solution, as opposed to the case of zero stress, where the $Σ$5 GB is more attractive. This suggests that, under certain conditions, stresses in the microstructure can lead to a redistribution of H to the stronger grain boundary, which opens a path to designing H-resistant microstructures. To round up our study, we investigate the effects of typical alloying elements in ferritic steel, C, V, Cr, and Mn, on the solubility of H and the strength of the GBs. |
| title | Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2403.04741 |