Mechanical Behavior of FeCoCrNi High Entropy Alloys: Monocrystalline vs. Polycrystalline

This study examines the mechanical behavior of FeCoCrNi High Entropy Alloys (HEAs) using large-scale molecular dynamics (MD) simulations with LAMMPS, enhanced by visualizations from OVITO. The focus is on the microstructural evolutions occurring under compression in both monocrystalline and polycrystalline structures. Local structure types were identified through Common Neighbor Analysis.

The left video showcases the single crystal case, highlighting the formation of defects (local HCP structures) and grain boundaries across the sample. In contrast, the right-side visualization of a polycrystalline HEA reveals how grain boundaries not only limit the extent of planar defects but also lead to intriguing phenomena such as grain boundary migration and grain amalgamation. These comparative insights offer a deeper understanding of HEAs’ structural dynamics under compression.