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Phase competition in solid-state reactive diffusion revisited-Stochastic kinetic mean-field approach.

Andriy Gusak1, Tetiana Zaporozhets1, Nadiia Storozhuk1

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Summary

A kinetic mean-field method for diffusion is extended to 3D, incorporating frequency noise. This enhanced model successfully simulates reactive diffusion and phase transitions, proving useful for complex systems.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Modeling

Background:

  • The kinetic mean-field method, established in 1990, provides a framework for diffusion studies.
  • Modeling reactive diffusion and phase formation is crucial for understanding material behavior.

Purpose of the Study:

  • To extend the kinetic mean-field method to three dimensions, including frequency noise.
  • To apply the developed method to model the formation, competition, and growth of ordered intermediate phases during interdiffusion.

Main Methods:

  • Development of a 3D kinetic mean-field model.
  • Inclusion of frequency noise in the diffusion model.
  • Application to simulate reactive diffusion and phase transitions.

Main Results:

  • The 3D kinetic mean-field method with frequency noise was successfully developed.
  • The method effectively modeled the formation, competition, and growth of ordered intermediate phases.
  • Simulated results align with expectations for reactive diffusion processes.

Conclusions:

  • The enhanced kinetic mean-field method is suitable for qualitative studies of complex competitive first-order transitions.
  • The method is applicable to both closed and open systems with rigid lattices.
  • This approach offers a valuable tool for investigating intricate material transformations.