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Cellular Automata Modelling of Discontinuous Precipitation
Jarosław Opara1, Boris Straumal2, Paweł Zięba3
1Łukasiewicz Research Network-Institute for Ferrous Metallurgy, K. Miarki Str. 12, 44-100 Gliwice, Poland.
Materials (Basel, Switzerland)
|September 10, 2021
Summary
This study introduces a cellular automata (CA) model for discontinuous precipitation (DP) reactions. The model accurately simulates microstructure changes and solute diffusion during DP, visualized through 2D maps.
Area of Science:
- Materials Science
- Computational Materials Science
Background:
- Discontinuous precipitation (DP) is a crucial phase transformation in alloys.
- Accurate modeling of DP is essential for predicting material properties.
- Existing models often lack detailed microstructural evolution and chemical composition correlation.
Purpose of the Study:
- To develop and present a cellular automata (CA) model for simulating discontinuous precipitation (DP) reactions.
- To incorporate digital material representation (DMR) for realistic microstructural starting points.
- To visualize and analyze mass transport and chemical composition changes during DP.
Main Methods:
- A cellular automata (CA) model was developed with defined cell states, variables, equations, and transition rules.
- Digital material representation (DMR) was integrated to utilize schematic microstructures.
- Numerical simulations were performed on an Al-22 at.% Zn alloy to model steady-state growth of discontinuous precipitates.
Main Results:
- The CA model successfully simulated the growth of discontinuous precipitates.
- 2D maps illustrating changes in Zn content during precipitate growth were generated, offering a novel visualization.
- The model efficiently handled nano-scale, two-dimensional systems by describing solute diffusion along the reaction front.
Conclusions:
- The developed CA model realistically simulates discontinuous precipitation reactions.
- The visualization of migrating reaction fronts and associated chemical composition changes validates the model's effectiveness.
- This approach provides a powerful tool for understanding and predicting DP behavior in alloys.
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