Hydrogen Trapping in bcc Iron
Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using densit...
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MDPI AG
2020-05-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/13/10/2288 |
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| author | Anastasiia S. Kholtobina Reinhard Pippan Lorenz Romaner Daniel Scheiber Werner Ecker Vsevolod I. Razumovskiy |
| author_facet | Anastasiia S. Kholtobina Reinhard Pippan Lorenz Romaner Daniel Scheiber Werner Ecker Vsevolod I. Razumovskiy |
| author_sort | Anastasiia S. Kholtobina |
| collection | DOAJ |
| description | Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified. |
| first_indexed | 2024-03-10T19:48:23Z |
| format | Article |
| id | doaj.art-1f4d8741fa3b4cf684c73574f6ab90d9 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T19:48:23Z |
| publishDate | 2020-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-1f4d8741fa3b4cf684c73574f6ab90d92023-11-20T00:36:01ZengMDPI AGMaterials1996-19442020-05-011310228810.3390/ma13102288Hydrogen Trapping in bcc IronAnastasiia S. Kholtobina0Reinhard Pippan1Lorenz Romaner2Daniel Scheiber3Werner Ecker4Vsevolod I. Razumovskiy5Materials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, AustriaErich Schmid Institut of Materials Science, Austrian Academy of Sciences, Jahnstraße 12, 8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, AustriaFundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified.https://www.mdpi.com/1996-1944/13/10/2288first principles calculationshydrogen embrittlementbcc irontrapping energies |
| spellingShingle | Anastasiia S. Kholtobina Reinhard Pippan Lorenz Romaner Daniel Scheiber Werner Ecker Vsevolod I. Razumovskiy Hydrogen Trapping in bcc Iron Materials first principles calculations hydrogen embrittlement bcc iron trapping energies |
| title | Hydrogen Trapping in bcc Iron |
| title_full | Hydrogen Trapping in bcc Iron |
| title_fullStr | Hydrogen Trapping in bcc Iron |
| title_full_unstemmed | Hydrogen Trapping in bcc Iron |
| title_short | Hydrogen Trapping in bcc Iron |
| title_sort | hydrogen trapping in bcc iron |
| topic | first principles calculations hydrogen embrittlement bcc iron trapping energies |
| url | https://www.mdpi.com/1996-1944/13/10/2288 |
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