Anisotropic solid-liquid interface kinetics in silicon: an atomistically informed phase-field model
S Bergmann and K Albe and E Flegel and DA Barragan-Yani and B Wagner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 065015 (2017).
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.
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