Phase-field-crystal model of phase and microstructural stability in driven nanocrystalline systems

Area of Science:

• Materials Science
• Computational Physics
• Condensed Matter Physics

Background:

• Driven systems exhibit complex microstructural evolution due to competing thermal and external forces.
• Existing models often struggle to integrate atomistic and mesoscopic phenomena, particularly elastoplastic effects.

Purpose of the Study:

• To develop a unified phase-field-crystal model for driven systems.
• To incorporate ballistic mixing effects into an atomistic framework.
• To simulate microstructural and compositional evolution, including elastoplasticity.

Main Methods:

• Developed a phase-field-crystal model integrating thermally activated diffusion and ballistic mixing.
• Incorporated the Enrique and Bellon mesoscopic model into the atomistic phase-field-crystal formalism.
• Applied the model to study grain growth in nanocrystalline materials under external driving.

Main Results:

• The model successfully combines diffusional and ballistic processes.
• It captures microstructural and compositional evolution in driven systems.
• Elastoplastic effects are integrated into the simulation of nanocrystalline grain growth.

Conclusions:

• The presented model offers a comprehensive approach to studying driven materials.
• It provides a powerful tool for understanding microstructural evolution under combined thermal and ballistic effects.
• This work advances the simulation capabilities for nanocrystalline materials subjected to external forces.