WIAS Preprint No. 2386, (2017)

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


  • Bergmann, Sibylle
  • Barragan-Yani, Daniel A.
  • Flegel, Elke
  • Albe, Karsten
  • Wagner, Barbara

2010 Mathematics Subject Classification

  • 74N20 65M70 74E10, 74G65

2008 Physics and Astronomy Classification Scheme

  • 64.70.D, 02.70.Ns, 34.20.-b


  • phase-field model, molecular dynamics simulation, interface kinetics, silicon recrystallization




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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