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
Article, Secondary publication, Publisher's Version
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Item Type: | Article |
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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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