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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.zeige mehrzeige weniger
Metadaten
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):License LogoCreative 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
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