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Linking atomistic and phase-field modeling of grain boundaries I: Coarse-graining atomistic structures
- The longstanding gap between atomistic and mesoscale simulations partly lies in the absence of a direct, physically grounded connection between atomic structure and mesoscale fields. In this work, we present a robust coarse-graining approach to systematically investigate the connection between phase-field and atomistic simulations of grain boundaries (GBs). The atomistic structures of 408 GBs in BCC-Fe and -Mo were studies to compute and analyze a continuous atomic density field. We discover a fundamental relationship between the GB density---defined as the average atomic density at the GB plane---and the GB excess free volume, an integral property of the boundary. An almost perfect linear correlation between the GB atomic density and GB excess free volume is identified. We also show that the width of BCC GBs, when scaled by the lattice constant, approaches a universal constant value. The relationships among GB density, width, and energy are systematically examined for various GBThe longstanding gap between atomistic and mesoscale simulations partly lies in the absence of a direct, physically grounded connection between atomic structure and mesoscale fields. In this work, we present a robust coarse-graining approach to systematically investigate the connection between phase-field and atomistic simulations of grain boundaries (GBs). The atomistic structures of 408 GBs in BCC-Fe and -Mo were studies to compute and analyze a continuous atomic density field. We discover a fundamental relationship between the GB density---defined as the average atomic density at the GB plane---and the GB excess free volume, an integral property of the boundary. An almost perfect linear correlation between the GB atomic density and GB excess free volume is identified. We also show that the width of BCC GBs, when scaled by the lattice constant, approaches a universal constant value. The relationships among GB density, width, and energy are systematically examined for various GB planes, and the GB energy--density correlations are classified with respect to GB types. It turns out that the atomic planes forming the GB strongly influence both the GB density and excess volume. The current results establish a dependable framework to bridge across scales, enabling density-based phase-field modeling of GBs with atomistic fidelity and enhancing the predictive reliability of mesoscale simulations.…


| Autor*innen: | Theophilus WallisORCiD, Sutatch RatanaphanORCiD, 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 Inc. |
| Jahrgang/Band: | 305 |
| Aufsatznummer: | 121786 |
| Erste Seite: | 1 |
| Letzte Seite: | 14 |
| DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
| Freie Schlagwörter: | Atomistic simulations; Density-based model; Grain boundary structure; Grain boundary thermodynamic |
| Themenfelder/Aktivitätsfelder der BAM: | Material |
| Material / Materialdesign | |
| DOI: | 10.1016/j.actamat.2025.121786 |
| URN: | urn:nbn:de:kobv:b43-654872 |
| 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 |


