Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model. (18th July 2017)

• Record Type: Journal Article
• Authors: Bergmann, S; Albe, K; Flegel, E; Barragan-Yani, D A; Wagner, B
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 6(2017)
• Publication Date: 2017-07-18
• Subjects: phase-field model -- molecular dynamics simulation -- interface kinetics -- silicon recrystallization; 00.00 -- 20.00 -- 42.10; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa7862
• Languages: English
• ISSNs: 0965-0393

Abstract

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.