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High‑throughput investigation of grain boundary segregation landscape in the Fe–Ni–Cr system
- Understanding phase stability in multicomponent alloy systems, particularly at internal interfaces, remains a major challenge in materials science. Grain boundary (co-)segregation is a critical factor influencing interfacial stability, often leading to microstructural degradation and safety concerns. In this study, we investigate segregation behavior in the face-centered cubic (FCC) Fe–Ni–Cr alloy system, a foundational system for many steels, superalloys, and high-entropy alloys. CALPHAD-integrated density-based phase-field model is extended to compute the segregation of Fe, Ni, and Cr at grain boundaries as a function of the bulk composition, with the relative GB density serving as a key parameter representing grain boundary character. A high-throughput computational screening is performed across the stable compositional space at 723 K, 1023 K, and 1323 K. The results reveal a rich and temperature-sensitive segregation landscape, with element-specific enrichment and depletionUnderstanding phase stability in multicomponent alloy systems, particularly at internal interfaces, remains a major challenge in materials science. Grain boundary (co-)segregation is a critical factor influencing interfacial stability, often leading to microstructural degradation and safety concerns. In this study, we investigate segregation behavior in the face-centered cubic (FCC) Fe–Ni–Cr alloy system, a foundational system for many steels, superalloys, and high-entropy alloys. CALPHAD-integrated density-based phase-field model is extended to compute the segregation of Fe, Ni, and Cr at grain boundaries as a function of the bulk composition, with the relative GB density serving as a key parameter representing grain boundary character. A high-throughput computational screening is performed across the stable compositional space at 723 K, 1023 K, and 1323 K. The results reveal a rich and temperature-sensitive segregation landscape, with element-specific enrichment and depletion patterns that vary with alloy composition. Notably, opposite segregation trends between Ni and Cr, and frequent co-segregation of Fe and Ni, are observed at lower temperatures. The developed framework captures the coupled effects of temperature, chemical interactions, grain boundary structure, and enthalpy-entropy compensation on segregation and GB phase stability. The origin and implications of these phenomena are discussed in terms of the underlying thermodynamic driving forces.…


| Autor*innen: | Jegatheesan MuruganORCiD, Reza Darvishi KamachaliORCiD |
|---|---|
| Dokumenttyp: | Zeitschriftenartikel |
| Veröffentlichungsform: | Verlagsliteratur |
| Sprache: | Englisch |
| Titel des übergeordneten Werkes (Englisch): | Journal of Materials Science |
| Jahr der Erstveröffentlichung: | 2025 |
| Organisationseinheit der BAM: | 5 Werkstofftechnik |
| 5 Werkstofftechnik / 5.5 Materialmodellierung | |
| Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
| Verlag: | Springer Science + Business Media |
| Verlagsort: | Dordrecht [u.a.] |
| Erste Seite: | 1 |
| Letzte Seite: | 21 |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
| Freie Schlagwörter: | CALPHAD; Fe--Ni--Cr alloys; Grain boundary segregation; Segregation Engineering; Thermodynamics |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Materialdesign | |
| DOI: | 10.1007/s10853-025-11717-5 |
| URN: | urn:nbn:de:kobv:b43-646404 |
| ISSN: | 1573-4803 |
| Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
| Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
| Datum der Freischaltung: | 12.11.2025 |
| Referierte Publikation: | Ja |
| Datum der Eintragung als referierte Publikation: | 17.11.2025 |
| Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |


