Extending Grain Boundary Phase Diagrams to Multi-Phase Boundary Diagrams

  • Phase diagrams serve as fundamental blueprints for comprehending material behaviour and guiding material design. However, the phase diagrams are largely available only for the bulk phases. The thermodynamic properties and phase behaviour of defects, such as grain boundaries (GBs) and phase boundaries (PBs), are equally important for the safe design of materials. Recently, we developed CALPHAD-integrated density-based phase field model (DPF) to calculate the thermodynamic data of GBs. In the model, the GB was represented by a continuous relative atomic density field with reference to a single bulk density and a Gibbs free energy functional was derived. In this work, we extend the DPF model by re-deriving the Gibbs free energy functional for PBs lying between heterogeneous bulk phases of different atomic densities. Here, we use phase-specific atomic densities to normalize the phase properties on either side of the PB such that the relative density fields are continuous across thePhase diagrams serve as fundamental blueprints for comprehending material behaviour and guiding material design. However, the phase diagrams are largely available only for the bulk phases. The thermodynamic properties and phase behaviour of defects, such as grain boundaries (GBs) and phase boundaries (PBs), are equally important for the safe design of materials. Recently, we developed CALPHAD-integrated density-based phase field model (DPF) to calculate the thermodynamic data of GBs. In the model, the GB was represented by a continuous relative atomic density field with reference to a single bulk density and a Gibbs free energy functional was derived. In this work, we extend the DPF model by re-deriving the Gibbs free energy functional for PBs lying between heterogeneous bulk phases of different atomic densities. Here, we use phase-specific atomic densities to normalize the phase properties on either side of the PB such that the relative density fields are continuous across the interface. Using the model, the multi-phase interfacial thermodynamic data are obtained and related phase boundary diagrams are constructed. We study binary and ternary Fe-Mn-X alloy systems. In the Fe-Mn multi-phase boundary diagram, a shrinkage in the α-ferrite region is observed. Integrated with CALPHAD databases, the developed model may be used to calculate the segregation of solute to the PBs, paving way to manipulate segregation behaviour for microstructure design.zeige mehrzeige weniger

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Metadaten
Autor*innen:Jegatheesan MuruganORCiD
Koautor*innen:Reza Darvishi KamachaliORCiD
Dokumenttyp:Vortrag
Veröffentlichungsform:Präsentation
Sprache:Englisch
Jahr der Erstveröffentlichung:2025
Organisationseinheit der BAM:5 Werkstofftechnik
5 Werkstofftechnik / 5.5 Materialmodellierung
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:CALPHAD; Interface thermodynamics; Phase boundary diagrams
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialdesign
Veranstaltung:FEMS 2025 EUROMAT
Veranstaltungsort:Granada, Spain
Beginndatum der Veranstaltung:14.09.2025
Enddatum der Veranstaltung:18.09.2025
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:21.10.2025
Referierte Publikation:Nein
Eingeladener Vortrag (wissenschaftliche Konferenzen):Nein
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