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Linking atomistic and phase-field modeling of grain boundaries II: Incorporating atomistic potentials into free energy functional
- The density-based phase-field model for grain boundary (GB) thermodynamics and kinetics has offered a broad range of applications in alloy and microstructure design. Originally, this model is based on a potential energy terms that is connected to the cohesive energy of a given substance. A more rigorous approach, however, is a full consideration of an interatomic potential over the possible range of distance and therefore density. In Manuscript I of this series, we developed and thoroughly analyzed the coarse-graining of atomistic GB structures. In this work (Manuscript II), we complete the coupling between atomic and mesoscale modeling of GBs by incorporating the full interatomic potentials into the density-based free energy functional. Using GB energies calculated from atomistic simulations, the coarse-graining approach and the atomistic-integrated density-based Gibbs free energy, we effectively evaluate the density gradient energy coefficient. We found that coupling theThe density-based phase-field model for grain boundary (GB) thermodynamics and kinetics has offered a broad range of applications in alloy and microstructure design. Originally, this model is based on a potential energy terms that is connected to the cohesive energy of a given substance. A more rigorous approach, however, is a full consideration of an interatomic potential over the possible range of distance and therefore density. In Manuscript I of this series, we developed and thoroughly analyzed the coarse-graining of atomistic GB structures. In this work (Manuscript II), we complete the coupling between atomic and mesoscale modeling of GBs by incorporating the full interatomic potentials into the density-based free energy functional. Using GB energies calculated from atomistic simulations, the coarse-graining approach and the atomistic-integrated density-based Gibbs free energy, we effectively evaluate the density gradient energy coefficient. We found that coupling the density-based model with atomistic potentials reveal physically-sound trends in the GB equilibrium properties. A universal equation was derived to describe the potential energy contribution to the GB energy and the gradient energy coefficient for BCC-Fe and -Mo GBs, similar to the universal equation for GB excess free volume presented in Manuscript I. The proposed approach provides a mesoscale density-based model rooted in atomic-scale characteristics for reliable predictions of GB properties.…


| Autor*innen: | Theophilus WallisORCiD, Reza Darvishi KamachaliORCiD |
|---|---|
| Dokumenttyp: | Zeitschriftenartikel |
| Veröffentlichungsform: | Verlagsliteratur |
| Sprache: | Englisch |
| Titel des übergeordneten Werkes (Englisch): | Acta Materialia |
| Jahr der Erstveröffentlichung: | 2026 |
| Organisationseinheit der BAM: | 5 Werkstofftechnik |
| 5 Werkstofftechnik / 5.5 Materialmodellierung | |
| Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
| Verlag: | Elsevier |
| Jahrgang/Band: | 305 |
| Aufsatznummer: | 121787 |
| Erste Seite: | 1 |
| Letzte Seite: | 17 |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
| Freie Schlagwörter: | Density-based model; Grain boundary structure; Grain boundary thermodynamics; Phase-field |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Materialdesign | |
| DOI: | 10.1016/j.actamat.2025.121787 |
| URN: | urn:nbn:de:kobv:b43-654904 |
| ISSN: | 1359-6454 |
| Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
| Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
| Datum der Freischaltung: | 11.02.2026 |
| Referierte Publikation: | Ja |
| Datum der Eintragung als referierte Publikation: | 11.02.2026 |
| Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |


