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Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model

Bergmann, S. ; Albe, K. ; Flegel, E. ; Barragan-Yani, D. A. ; Wagner, B. :
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
[Online-Edition: https://doi.org/10.1088/1361-651X/aa7862]
In: Modelling and Simulation in Materials Science and Engineering, 25 (6) 065015-(1. ISSN 0965-0393
[Artikel], (2017)

Offizielle URL: https://doi.org/10.1088/1361-651X/aa7862

Kurzbeschreibung (Abstract)

We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid–solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger–Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel–Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.

Typ des Eintrags: Artikel
Erschienen: 2017
Autor(en): Bergmann, S. ; Albe, K. ; Flegel, E. ; Barragan-Yani, D. A. ; Wagner, B.
Titel: Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model
Sprache: Englisch
Kurzbeschreibung (Abstract):

We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid–solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger–Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel–Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Modelling and Simulation in Materials Science and Engineering
Band: 25
(Heft-)Nummer: 6
Freie Schlagworte: phase-field model, molecular dynamics simulation, interface kinetics, silicon recrystallization
Fachbereich(e)/-gebiet(e): 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung
Hinterlegungsdatum: 21 Jul 2017 08:27
Offizielle URL: https://doi.org/10.1088/1361-651X/aa7862
ID-Nummer: doi:10.1088/1361-651X/aa7862
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