Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition
The attention to hydrogen embrittlement (HE) has been intensified recently in the light of hydrogen as a carbon-free energy carrier. Despite worldwide research, the multifaceted HE mechanism remains a matter of debate. Here we report an atomistic study of the coupled effect of hydrogen and deformati...
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| Published in | Acta materialia Vol. 239; p. 118279 |
|---|---|
| Main Authors | , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier Ltd
15.10.2022
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1359-6454 1873-2453 1873-2453 |
| DOI | 10.1016/j.actamat.2022.118279 |
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| Abstract | The attention to hydrogen embrittlement (HE) has been intensified recently in the light of hydrogen as a carbon-free energy carrier. Despite worldwide research, the multifaceted HE mechanism remains a matter of debate. Here we report an atomistic study of the coupled effect of hydrogen and deformation temperature on the pathway to intergranular fracture of nickel. Uniaxial straining is applied to nickel Σ5(210)[001] and Σ9(1-10)[22-1] grain boundaries with or without pre-charged hydrogen at various temperatures. Without hydrogen, vacancy generation at grain boundary is limited and transgranular fracture mode dominates. When charged, hydrogen as a booster can enhance strain-induced vacancy generation by up to ten times. This leads to the superabundant vacancy stockpiling at the grain boundary, which agglomerates and nucleates intergranular nanovoids eventually causing intergranular fracture. While hydrogen tends to persistently enhance vacancy concentration, temperature plays an intriguing dual role as either an enhancer or an inhibitor for vacancy stockpiling. These results show good agreement with recent positron annihilation spectroscopy experiments. An S-shaped quantitative correlation between the proportion of intergranular fracture and vacancy concentration was for the first time derived, highlighting the existence of a critical vacancy concentration, beyond which fracture mode will be completely intergranular.
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| AbstractList | The attention to hydrogen embrittlement (HE) has been intensified recently in the light of hydrogen as a carbon-free energy carrier. Despite worldwide research, the multifaceted HE mechanism remains a mat-ter of debate. Here we report an atomistic study of the coupled effect of hydrogen and deformation temperature on the pathway to intergranular fracture of nickel. Uniaxial straining is applied to nickel E5(210)[001] and E9(1-10)[22-1] grain boundaries with or without pre-charged hydrogen at various temperatures. Without hydrogen, vacancy generation at grain boundary is limited and transgranular frac-ture mode dominates. When charged, hydrogen as a booster can enhance strain-induced vacancy genera-tion by up to ten times. This leads to the superabundant vacancy stockpiling at the grain boundary, which agglomerates and nucleates intergranular nanovoids eventually causing intergranular fracture. While hy-drogen tends to persistently enhance vacancy concentration, temperature plays an intriguing dual role as either an enhancer or an inhibitor for vacancy stockpiling. These results show good agreement with recent positron annihilation spectroscopy experiments. An S-shaped quantitative correlation between the proportion of intergranular fracture and vacancy concentration was for the first time derived, highlight-ing the existence of a critical vacancy concentration, beyond which fracture mode will be completely intergranular. The attention to hydrogen embrittlement (HE) has been intensified recently in the light of hydrogen as a carbon-free energy carrier. Despite worldwide research, the multifaceted HE mechanism remains a matter of debate. Here we report an atomistic study of the coupled effect of hydrogen and deformation temperature on the pathway to intergranular fracture of nickel. Uniaxial straining is applied to nickel Σ5(210)[001] and Σ9(1-10)[22-1] grain boundaries with or without pre-charged hydrogen at various temperatures. Without hydrogen, vacancy generation at grain boundary is limited and transgranular fracture mode dominates. When charged, hydrogen as a booster can enhance strain-induced vacancy generation by up to ten times. This leads to the superabundant vacancy stockpiling at the grain boundary, which agglomerates and nucleates intergranular nanovoids eventually causing intergranular fracture. While hydrogen tends to persistently enhance vacancy concentration, temperature plays an intriguing dual role as either an enhancer or an inhibitor for vacancy stockpiling. These results show good agreement with recent positron annihilation spectroscopy experiments. An S-shaped quantitative correlation between the proportion of intergranular fracture and vacancy concentration was for the first time derived, highlighting the existence of a critical vacancy concentration, beyond which fracture mode will be completely intergranular. [Display omitted] |
| ArticleNumber | 118279 |
| Author | Yu, Haiyang Qiao, Lijie He, Jianying Zhao, Kai Zhang, Zhiliang Vinogradov, Alexey Ding, Yu Xiao, Senbo Lin, Meichao Ortiz, Michael |
| Author_xml | – sequence: 1 givenname: Yu surname: Ding fullname: Ding, Yu organization: Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway – sequence: 2 givenname: Haiyang orcidid: 0000-0002-2419-6736 surname: Yu fullname: Yu, Haiyang email: haiyang.yu@angstrom.uu.se organization: Division of Applied Mechanics, Department of Materials Science and Engineering, Uppsala University, Uppsala 75121, Sweden – sequence: 3 givenname: Meichao surname: Lin fullname: Lin, Meichao organization: Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway – sequence: 4 givenname: Kai orcidid: 0000-0003-2645-7917 surname: Zhao fullname: Zhao, Kai organization: Jiangsu Key Laboratory of Advanced Food Manufacturing Equipment and Technology, Jiangnan University, Wuxi 214122, China – sequence: 5 givenname: Senbo surname: Xiao fullname: Xiao, Senbo organization: Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway – sequence: 6 givenname: Alexey orcidid: 0000-0001-9585-2801 surname: Vinogradov fullname: Vinogradov, Alexey organization: Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway – sequence: 7 givenname: Lijie surname: Qiao fullname: Qiao, Lijie organization: Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China – sequence: 8 givenname: Michael orcidid: 0000-0001-5877-4824 surname: Ortiz fullname: Ortiz, Michael organization: Graduate Aerospace Laboratories, California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125, USA – sequence: 9 givenname: Jianying surname: He fullname: He, Jianying email: jianying.he@ntnu.no organization: Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway – sequence: 10 givenname: Zhiliang surname: Zhang fullname: Zhang, Zhiliang email: zhiliang.zhang@ntnu.no organization: Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), Trondheim 7491, Norway |
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| Keywords | Intergranular failure Grain boundaries Molecular dynamics (MD) Vacancies Hydrogen embrittlement |
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| Snippet | The attention to hydrogen embrittlement (HE) has been intensified recently in the light of hydrogen as a carbon-free energy carrier. Despite worldwide... |
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| SubjectTerms | Grain boundaries Hydrogen embrittlement Intergranular failure Molecular dynamics (MD) Vacancies |
| Title | Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition |
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