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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. (2024)
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
In: Modelling and Simulation in Materials Science and Engineering, 2017, 25 (6)
doi: 10.26083/tuprints-00020472
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Item Type: Article
Type of entry: Secondary publication
Title: Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model
Language: English
Date: 9 January 2024
Place of Publication: Darmstadt
Year of primary publication: 2017
Place of primary publication: Bristol
Publisher: IOP Publishing
Journal or Publication Title: Modelling and Simulation in Materials Science and Engineering
Volume of the journal: 25
Issue Number: 6
Collation: 20 Seiten
DOI: 10.26083/tuprints-00020472
Corresponding Links:
Origin: Secondary publication DeepGreen
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.

Uncontrolled Keywords: phase-field model, molecular dynamics simulation, interface kinetics, silicon recrystallization
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-204728
Classification DDC: 500 Science and mathematics > 530 Physics
500 Science and mathematics > 540 Chemistry
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 09 Jan 2024 10:32
Last Modified: 08 Feb 2024 12:15
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/20472
PPN: 515295795
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