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Extending Density Phase-Field Simulations to Dynamic Regimes
- Density-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications to grain boundary and segregation engineering. Notwithstanding their notable progress, further advancements are still warranted in DPF methods. Chief among these are the requirements to resolve its performance constraints associated with solving fourth-order partial differential equations (PDEs) and to enable the DPF methods for simulating moving grain boundaries. Presented in this work is a means by which the aforementioned problems are addressed by expressing the density field of a DPF simulation in terms of a traditional order parameter field. A generic DPF free energy functional is derived and used to carry out a series of equilibrium and dynamic simulationsDensity-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications to grain boundary and segregation engineering. Notwithstanding their notable progress, further advancements are still warranted in DPF methods. Chief among these are the requirements to resolve its performance constraints associated with solving fourth-order partial differential equations (PDEs) and to enable the DPF methods for simulating moving grain boundaries. Presented in this work is a means by which the aforementioned problems are addressed by expressing the density field of a DPF simulation in terms of a traditional order parameter field. A generic DPF free energy functional is derived and used to carry out a series of equilibrium and dynamic simulations of grain boundaries in order to generate trends such as grain boundary width vs. gradient energy coefficient, grain boundary velocity vs. applied driving force, and spherical grain radius vs. time. These trends are compared with analytical solutions and the behavior of physical grain boundaries in order to ascertain the validity of the coupled DPF model. All tested quantities were found to agree with established theories of grain boundary behavior. In addition, the resulting simulations allow for DPF simulations to be carried out by existing phase-field solvers.…
Autor*innen: | D. Jacobson, Reza Darvishi KamachaliORCiD, G. B. Thompson |
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Dokumenttyp: | Zeitschriftenartikel |
Veröffentlichungsform: | Verlagsliteratur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | Metals |
Jahr der Erstveröffentlichung: | 2023 |
Organisationseinheit der BAM: | 5 Werkstofftechnik |
5 Werkstofftechnik / 5.5 Materialmodellierung | |
Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
Jahrgang/Band: | 13 |
Aufsatznummer: | 1497 |
Erste Seite: | 1 |
Letzte Seite: | 16 |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Freie Schlagwörter: | CALPHAD; Phase-Field Simulations; Phase-field modelling |
Themenfelder/Aktivitätsfelder der BAM: | Material |
Material / Materialdesign | |
DOI: | 10.3390/met13081497 |
URN: | urn:nbn:de:kobv:b43-581365 |
Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
Datum der Freischaltung: | 06.09.2023 |
Referierte Publikation: | Ja |
Datum der Eintragung als referierte Publikation: | 18.09.2023 |
Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |