Zitieren Sie bitte immer diesen URN: urn:nbn:de:kobv:b43-638397
A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
- Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behaviour by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive effects for all elements up to Z=92 in the periodic table (Z = 1–92, H–U) across the substitutional sites in six model ferritic iron GBs using density functional theory (DFT). From these data, we construct comprehensive elemental maps for solute segregation tendencies and cohesion at GBs, providing guidance for segregation engineering. We systematically assess the cohesive effects of different elements in all segregating positions along multiple fracture paths with a quantum-chemistry bond-order method as well as a modified Rice–Thomson–Wang theory of interfacial cohesion. The effects of segregants on the cohesion of GBs are shown to vary drastically as a function of site character, and hence their induced cohesive effects must
be considered as aSegregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behaviour by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive effects for all elements up to Z=92 in the periodic table (Z = 1–92, H–U) across the substitutional sites in six model ferritic iron GBs using density functional theory (DFT). From these data, we construct comprehensive elemental maps for solute segregation tendencies and cohesion at GBs, providing guidance for segregation engineering. We systematically assess the cohesive effects of different elements in all segregating positions along multiple fracture paths with a quantum-chemistry bond-order method as well as a modified Rice–Thomson–Wang theory of interfacial cohesion. The effects of segregants on the cohesion of GBs are shown to vary drastically as a function of site character, and hence their induced cohesive effects must
be considered as a thermodynamic average over the spectral energy distribution. Thus, models that overlook these aspects may fail to accurately predict the impacts of varying alloying concentrations, thermal processing conditions, or GB types. The insights presented here, along with our accompanying dataset, are expected to advance our understanding of GB segregation in steels and other materials.…


| Autor*innen: | H. L. MaiORCiD, X.-Y, CuiORCiD, Tilmann HickelORCiD, J. NeugebauerORCiD, S. P. RingerORCiD |
|---|---|
| Dokumenttyp: | Zeitschriftenartikel |
| Veröffentlichungsform: | Verlagsliteratur |
| Sprache: | Englisch |
| Titel des übergeordneten Werkes (Englisch): | Acta Materialia |
| Jahr der Erstveröffentlichung: | 2025 |
| Organisationseinheit der BAM: | 6 Materialchemie |
| 6 Materialchemie / 6.4 Materialinformatik | |
| Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
| Verlag: | Elsevier Inc. |
| Jahrgang/Band: | 297 |
| Aufsatznummer: | 121288 |
| Erste Seite: | 1 |
| Letzte Seite: | 16 |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
| Freie Schlagwörter: | Defects |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Materialdesign | |
| DOI: | 10.1016/j.actamat.2025.121288 |
| URN: | urn:nbn:de:kobv:b43-638397 |
| ISSN: | 1359-6454 |
| Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
| Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
| Datum der Freischaltung: | 04.08.2025 |
| Referierte Publikation: | Ja |
| Datum der Eintragung als referierte Publikation: | 01.09.2025 |
| Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |


