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

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

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.

Item Type: Article
Erschienen: 2017
Creators: Bergmann, S. and Albe, K. and Flegel, E. and Barragan-Yani, D. A. and Wagner, B.
Title: Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model
Language: English
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.

Journal or Publication Title: Modelling and Simulation in Materials Science and Engineering
Volume: 25
Number: 6
Uncontrolled Keywords: phase-field model, molecular dynamics simulation, interface kinetics, silicon recrystallization
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 21 Jul 2017 08:27
Official URL: https://doi.org/10.1088/1361-651X/aa7862
Identification Number: doi:10.1088/1361-651X/aa7862
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