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Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

  • Segregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe–Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal Phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phaseSegregation to grain boundaries affects their cohesion, corrosion, and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and low-dimensional phase separation at grain boundaries, here, we apply a density-based phase-field model. The current model describes the grain-boundary thermodynamic properties based on available bulk thermodynamic data, while the grain-boundary-density profile is obtained using atomistic simulations. To benchmark the performance of the model, Mn grain-boundary segregation in the Fe–Mn system is studied. 3D simulation results are compared against atom probe tomography measurements conducted for three alloy compositions. We show that a continuous increase in the alloy composition results in a discontinuous jump in the segregation isotherm. The jump corresponds to a spinodal Phase separation at grain boundary. For alloy compositions above the jump, we reveal an interfacial transient spinodal phase separation. The transient spinodal phenomenon opens opportunities for knowledge-based microstructure design through the chemical manipulation of grain boundaries. The proposed density-based model provides a powerful tool to study thermodynamics and kinetics of segregation and phase changes at grain boundaries.zeige mehrzeige weniger

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Metadaten
Autoren/innen:Reza Darvishi Kamachali, A. da Silva, E. McEniry, B. Gault, J. Neugebauer, D. Raabe
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Deutsch):NPJ Computational Materials
Jahr der Erstveröffentlichung:2020
Organisationseinheit der BAM:5 Werkstofftechnik
5 Werkstofftechnik / 5.2 Experimentelle und modellbasierte Werkstoffmechanik
Veröffentlichende Institution:Bundesanstalt für Materialforschung und -prüfung (BAM)
Verlag:Nature
Jahrgang/Band:6
Ausgabe/Heft:1
Erste Seite:191
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Densty-based Thermodynamics; Grain Boundary Spinodal; Microstrucrue Design
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialien und Stoffe
DOI:https://doi.org/10.1038/s41524-020-00456-7
URN:urn:nbn:de:kobv:b43-519497
Verfügbarkeit des Dokuments:Datei für die Öffentlichkeit verfügbar ("Open Access")
Lizenz (Deutsch):License LogoCreative Commons - CC BY - Namensnennung 4.0 International
Datum der Freischaltung:06.01.2021
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:06.01.2021
Schriftenreihen ohne Nummerierung:Wissenschaftliche Artikel der BAM