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 \(\sigma\)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.
| Author: | Aparna Puchakayala Appaiah SubramanyamGND, Abril Azócar GuzmánORCiDGND, Smobin VincentGND, Alexander HartmaierORCiDGND, Rebecca JanischORCiDGND |
|---|---|
| URN: | urn:nbn:de:hbz:294-67670 |
| DOI: | https://doi.org/10.3390/met9030291 |
| Parent Title (English): | Metals |
| Publisher: | MDPI |
| Place of publication: | Basel |
| Document Type: | Article |
| Language: | English |
| Date of Publication (online): | 2019/11/27 |
| Date of first Publication: | 2019/03/05 |
| Publishing Institution: | Ruhr-Universität Bochum, Universitätsbibliothek |
| Tag: | Open Access Fonds ab initio calculations; grain boundary embrittlement; grain boundary segregation; hydrogen embrittlement; hydrogen enhanced decohesion |
| Volume: | 9 |
| Issue: | 3 |
| First Page: | 291-1 |
| Last Page: | 291-15 |
| Note: | Article Processing Charge funded by the Deutsche Forschungsgemeinschaft (DFG) and the Open Access Publication Fund of Ruhr-Universität Bochum. |
| Institutes/Facilities: | Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Department of micromechanical and macroscopic modelling |
| Materials Research Department | |
| Dewey Decimal Classification: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften, Maschinenbau |
| open_access (DINI-Set): | open_access |
| Licence (English): |  Creative Commons - CC BY 4.0 - Attribution 4.0 International |
