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Relation between macroscopic and microscopic activation energies in nonequilibrium surface processing.

M A Gosálvez1, R M Nieminen

  • 1Laboratory of Physics, Helsinki University of Technology, 02015 Espoo, Finland. mag@fyslab.hut.fi

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|October 4, 2003
PubMed
Summary

Monte Carlo simulations reveal that surface processing activation energy requires accounting for particle fraction fluctuations. This allows accurate identification of species controlling the process, applicable to wet chemical etching and surface growth.

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Area of Science:

  • Surface science
  • Chemical kinetics
  • Computational physics

Background:

  • Macroscopic activation energy in surface processing is typically averaged from microscopic energies.
  • Existing models may not fully capture the complexities of dynamic surface processes.

Purpose of the Study:

  • To investigate the factors contributing to macroscopic activation energy in surface processing.
  • To develop a simulation method for identifying rate-limiting surface species.
  • To apply findings to nonequilibrium open interfaces like wet chemical etching.

Main Methods:

  • Realistic Monte Carlo simulations were employed to model surface processing.
  • Analysis of temperature dependence of surface densities was used for a posteriori estimation.
  • Simulations allowed for tracking and quantifying contributions of competing microscopic processes.

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Main Results:

  • Apparent macroscopic activation energy is not solely explained by the average of microscopic activation energies.
  • An additional term, accounting for particle fraction fluctuations, is necessary.
  • This additional term can be accurately estimated from temperature-dependent surface densities.
  • The relative contributions of microscopic processes to macroscopic activation energy were quantified during simulations.

Conclusions:

  • Fluctuations in particle fractions significantly impact macroscopic activation energy in surface processing.
  • The developed simulation approach enables precise identification of rate-controlling surface species.
  • The findings are directly applicable to surface growth and nonequilibrium processes such as wet chemical etching of silicon.