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Phase-field method for epitaxial kinetics on surfaces.

Joel Posthuma de Boer1, Ian J Ford2, Lev Kantorovich3

  • 1The Blackett Laboratory, Imperial College London, London SW7 2BZ, United Kingdom.

The Journal of Chemical Physics
|November 24, 2018
PubMed
Summary
This summary is machine-generated.

We developed a phase-field method to simulate epitaxial growth, accurately modeling atom diffusion, island formation, and scaling laws. This method aligns with kinetic Monte Carlo simulations for various growth conditions.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Surface Science

Background:

  • Epitaxial growth is crucial for fabricating advanced materials.
  • Simulating atomic processes at surfaces is computationally challenging.
  • Existing methods like kinetic Monte Carlo (KMC) have limitations.

Purpose of the Study:

  • To introduce and validate a phase-field method for simulating epitaxial growth.
  • To model submonolayer growth dynamics, including nucleation and island evolution.
  • To compare phase-field results with KMC simulations for accuracy.

Main Methods:

  • Implemented a phase-field model incorporating uniform deposition, isotropic surface diffusion, and stochastic nucleation.
  • Simulated epitaxial growth in the submonolayer regime.
  • Compared simulation results with kinetic Monte Carlo (KMC) data.

Main Results:

  • Phase-field simulations accurately reproduced adatom and island densities, and island-size distributions compared to KMC.
  • Verified scaling laws for island density under various deposition and temperature conditions.
  • Demonstrated agreement with KMC for both reversible and irreversible growth scenarios.

Conclusions:

  • The phase-field method is a viable and accurate approach for simulating epitaxial growth dynamics.
  • The model successfully captures key phenomena like nucleation, diffusion, and island evolution.
  • This work validates the phase-field method in the submonolayer regime and suggests avenues for further development.