A dislocation-aware active learned interatomic potential for Bi1−xSbx

Key Points

• The study aims to develop an improved interatomic potential model for Bi1−xSbx that accurately accounts for dislocation effects.
• Utilized active learning to iteratively retrain the interatomic potential during relaxation.
• Focused on reducing force uncertainty in the predictions.
• Evaluated the final potential against known physical phenomena like Peierls stress.
• The final interatomic potential successfully predicts Peierls stress associated with dislocation movement.
• Demonstrated effective dislocation generation within the material under the active learning framework.