Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential

@article{Krzeminski2011MolecularDS,
  title={Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential},
  author={Christophe Krzeminski and Quentin Brulin and Val{\'e}rie Cuny and Emmanuel Lecat and Evelyne Lampin and Fabrizio Cleri},
  journal={arXiv: Computational Physics},
  year={2011}
}
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The amorphous on crystalline stack is annealed afterward on a wide range of temperature and time using five different interatomic potentials: Stillinger-Weber, Tersoff, EDIP, SW115, and Lenosky. The simulations are exploited to systematically extract the… 
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References

SHOWING 1-10 OF 81 REFERENCES
Recrystallization of a planar amorphous‐crystalline interface in silicon by low energy recoils: A molecular dynamics study
We discuss the motion of an amorphous‐crystalline interface in silicon induced by low energy recoils. We employ molecular dynamics simulation with the Stillinger–Weber interatomic potential for
Preparation, structure, dynamics, and energetics of amorphous silicon: A molecular-dynamics study.
  • Luedtke, Landman
  • Materials Science
    Physical review. B, Condensed matter
  • 1989
The preparation of amorphous silicon by molecular-dynamics simulationsemploying the Stillinger-Weber Si potential, via direct slow cooling from themelt, is described. It is shown that previous
Interface Response Functions for Amorphous and Crystalline Si and the Implications for Explosive Crystallization
Interface response functions (IRFs) for amorphous and crystalline forms of Si have been determined for several empirical atomic-scale models using Molecular Dynamics and compared to available
Phase diagram of silicon by molecular dynamics.
  • Broughton, Li
  • Physics, Materials Science
    Physical review. B, Condensed matter
  • 1987
TLDR
The calculated supercooled liquid phase does not undergo a first-order transition to the fourfold-coordinated amorphous structure upon cooling, since the chemical potentials of these structures are almost equal over a wide range of temperatures.
Microscopic description of the irradiation-induced amorphization in silicon.
TLDR
An atomistic model for amorphization and recrystallization which has been implemented in a kinetic Monte Carlo code is defined and is able to reproduce quantitatively the dependence of the critical crystal-amorphous transition on the irradiation parameters.
INTERATOMIC POTENTIAL FOR SILICON DEFECTS AND DISORDERED PHASES
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists
Atomistic simulations of solid-phase epitaxial growth in silicon
High-quality semiconductor crystals can be produced by solid-phase epitaxial growth at the amorphous-crystal interface. Despite extensive experimental studies, the microscopic mechanisms that lead to
Computer simulation of local order in condensed phases of silicon.
TLDR
A model potential-energy function comprising both two- and three-atom contributions is proposed to describe interactions in solid and liquid forms of Si, suggesting a temperature-independent inherent structure underlies the liquid phase, just as for ``simple'' liquids with only pair interactions.
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