A Chemo-Mechanical Model of Diffusion in Reactive Systems.

Area of Science:

• Materials Science
• Computational Mechanics
• Chemical Engineering

Background:

• Multi-component material properties depend on phase rearrangement and chemical reactions.
• Existing models may not fully capture the complex microstructural evolution in these systems.

Purpose of the Study:

• To present a novel material model for computational simulations and structural optimization of solid multi-component systems.
• To incorporate key physical processes influencing microstructural evolution.

Main Methods:

• Development of a coupled field material model.
• Inclusion of particle exchange, mechanical deformation, spinodal decomposition, phase coarsening, chemical reactions, and energetic forces.
• Three-dimensional Non-Uniform Rational Basis Spline (NURBS) based finite element simulations.

Main Results:

• The presented model successfully integrates diverse physical phenomena governing microstructural evolution.
• Demonstration of the model's capability through 3D finite element simulations of multi-component structures.
• Validation of the model for systems such as battery anodes, reactive polymer blends, and propellants.

Conclusions:

• The developed material model provides a robust framework for simulating and optimizing multi-component materials.
• This approach enhances the understanding and design of advanced materials with tailored functional properties.
• The model is applicable to a range of engineering systems where microstructural evolution is critical.