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Coupling density phase field models with atomistic potentials
- A density-based phase field model is developed where the free energy functional is explicitly linked with molecular dynamics and is referred to as the Molecular Phase Field Method (MoPF). MoPF simulations involve expressing interatomic potentials in terms of density to form a density based free energy functional. Inputs to this functional are taken from atomistics such that the phase field density profile matches the corresponding density profile from atomistic simulations. We analyze our results by comparing the MoPF calculated excess interfacial energies with excess interfacial energies calculated using molecular dynamics associated with several nickel grain boundaries. Additionally, a comparison is made between our results and the interfacial energies of a \Sigma7 boundary across a variety of FCC systems simulated using density functional theory. The MoPF method is able to successfully predict grain boundary free energy trends between grain boundary and material types offering anA density-based phase field model is developed where the free energy functional is explicitly linked with molecular dynamics and is referred to as the Molecular Phase Field Method (MoPF). MoPF simulations involve expressing interatomic potentials in terms of density to form a density based free energy functional. Inputs to this functional are taken from atomistics such that the phase field density profile matches the corresponding density profile from atomistic simulations. We analyze our results by comparing the MoPF calculated excess interfacial energies with excess interfacial energies calculated using molecular dynamics associated with several nickel grain boundaries. Additionally, a comparison is made between our results and the interfacial energies of a \Sigma7 boundary across a variety of FCC systems simulated using density functional theory. The MoPF method is able to successfully predict grain boundary free energy trends between grain boundary and material types offering an atomistically informed mesoscale formulation for studying grain boundary physics.…
Autor*innen: | David Jacobson, Reza Darvishi KamachaliORCiD, Gregory Thompson |
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Dokumenttyp: | Zeitschriftenartikel |
Veröffentlichungsform: | Verlagsliteratur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | Computational Materials Science |
Jahr der Erstveröffentlichung: | 2024 |
Organisationseinheit der BAM: | 5 Werkstofftechnik |
5 Werkstofftechnik / 5.5 Materialmodellierung | |
Verlag: | Elsevier |
Jahrgang/Band: | 233 |
Aufsatznummer: | 112763 |
Erste Seite: | 1 |
Letzte Seite: | 6 |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Freie Schlagwörter: | Atomistic Simulation; Density-based Phase-Field Modelling; Grain Boundary |
Themenfelder/Aktivitätsfelder der BAM: | Material |
Material / Materialdesign | |
DOI: | 10.1016/j.commatsci.2023.112763 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 22.01.2024 |
Referierte Publikation: | Ja |
Datum der Eintragung als referierte Publikation: | 26.02.2024 |