The National Science Foundation awarded a $479,069 Project Grant to the Texas A&M Engineering Experiment Station to support research on phase transition and plasticity in silicon nanostructures. Funded through the NSF's Engineering program (CFDA 47.041), this Faculty Early Career Development award will advance fundamental understanding of how stress fields, grain boundaries, and plastic deformation impact phase transition at the atomic scale in nanostructured silicon.
The principal investigator will develop a novel machine learning-based interatomic potential using stress-dependent minimum energy pathways to model silicon phase transition with high fidelity. Molecular dynamics and nudged elastic band simulations will investigate phase transition kinetics under stress. A new finite deformation dimer method will also probe phase nucleation under high stress. Results will enhance reliability of silicon nanodevices and inform experimental collaborations. Additional broader impacts include integrating computational modules on atomic-scale materials behavior into mechanics courses and providing research internships to boost underrepresented minority participation in STEM.