Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels
Hydrogen enhanced decohesion is expected to play a major role in ferritic steels, especially at grain boundaries. Here, we address the effects of some common alloying elements C, V, Cr, and Mn on the H segregation behaviour and the decohesion mechanism at a Σ 5 ( 310 ) [ 001 ]...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-03-01
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| Series: | Metals |
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| Online Access: | http://www.mdpi.com/2075-4701/9/3/291 |
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| author | Aparna P. A. Subramanyam Abril Azócar Guzmán Smobin Vincent Alexander Hartmaier Rebecca Janisch |
| author_facet | Aparna P. A. Subramanyam Abril Azócar Guzmán Smobin Vincent Alexander Hartmaier Rebecca Janisch |
| author_sort | Aparna P. A. Subramanyam |
| collection | DOAJ |
| description | Hydrogen enhanced decohesion is expected to play a major role in ferritic steels, especially at grain boundaries. Here, we address the effects of some common alloying elements C, V, Cr, and Mn on the H segregation behaviour and the decohesion mechanism at a Σ 5 ( 310 ) [ 001 ] 36.9 ∘ grain boundary in bcc Fe using spin polarized density functional theory calculations. We find that V, Cr, and Mn enhance grain boundary cohesion. Furthermore, all elements have an influence on the segregation energies of the interstitial elements as well as on these elements’ impact on grain boundary cohesion. V slightly promotes segregation of the cohesion enhancing element C. However, none of the elements increase the cohesion enhancing effect of C and reduce the detrimental effect of H on interfacial cohesion at the same time. At an interface which is co-segregated with C, H, and a substitutional element, C and H show only weak interaction, and the highest work of separation is obtained when the substitute is Mn. |
| first_indexed | 2024-12-23T14:36:46Z |
| format | Article |
| id | doaj.art-e33e72f4784a41b2a403ecd1451eca43 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-12-23T14:36:46Z |
| publishDate | 2019-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-e33e72f4784a41b2a403ecd1451eca432022-12-21T17:43:21ZengMDPI AGMetals2075-47012019-03-019329110.3390/met9030291met9030291Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic SteelsAparna P. A. Subramanyam0Abril Azócar Guzmán1Smobin Vincent2Alexander Hartmaier3Rebecca Janisch4Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum, 44780 Bochum, GermanyInterdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum, 44780 Bochum, GermanyInterdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum, 44780 Bochum, GermanyInterdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum, 44780 Bochum, GermanyInterdisciplinary Centre for Advanced Materials Simulation, Ruhr-University Bochum, 44780 Bochum, GermanyHydrogen enhanced decohesion is expected to play a major role in ferritic steels, especially at grain boundaries. Here, we address the effects of some common alloying elements C, V, Cr, and Mn on the H segregation behaviour and the decohesion mechanism at a Σ 5 ( 310 ) [ 001 ] 36.9 ∘ grain boundary in bcc Fe using spin polarized density functional theory calculations. We find that V, Cr, and Mn enhance grain boundary cohesion. Furthermore, all elements have an influence on the segregation energies of the interstitial elements as well as on these elements’ impact on grain boundary cohesion. V slightly promotes segregation of the cohesion enhancing element C. However, none of the elements increase the cohesion enhancing effect of C and reduce the detrimental effect of H on interfacial cohesion at the same time. At an interface which is co-segregated with C, H, and a substitutional element, C and H show only weak interaction, and the highest work of separation is obtained when the substitute is Mn.http://www.mdpi.com/2075-4701/9/3/291hydrogen embrittlementhydrogen enhanced decohesiongrain boundary embrittlementgrain boundary segregationab initio calculations |
| spellingShingle | Aparna P. A. Subramanyam Abril Azócar Guzmán Smobin Vincent Alexander Hartmaier Rebecca Janisch Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels Metals hydrogen embrittlement hydrogen enhanced decohesion grain boundary embrittlement grain boundary segregation ab initio calculations |
| title | Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels |
| title_full | Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels |
| title_fullStr | Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels |
| title_full_unstemmed | Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels |
| title_short | Ab Initio Study of the Combined Effects of Alloying Elements and H on Grain Boundary Cohesion in Ferritic Steels |
| title_sort | ab initio study of the combined effects of alloying elements and h on grain boundary cohesion in ferritic steels |
| topic | hydrogen embrittlement hydrogen enhanced decohesion grain boundary embrittlement grain boundary segregation ab initio calculations |
| url | http://www.mdpi.com/2075-4701/9/3/291 |
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