A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys

Abstract This study systematically investigates the effects of twin boundaries and precipitates on the performance of CoCrFeNi HEAs matrix using molecular dynamics simulation methods. By constructing corresponding HEAs models and conducting simulations of their structural evolution and mechanical behavior at the nanoscale, the influence mechanisms of nanotwins (NTs) and nano-precipitates (NPs) on the mechanical properties of the material were explored through in-depth analysis of simulation results. The findings suggest that twin boundaries effectively impede the movement and slip of dislocations and stacking faults in the material. As a result, this enhances its mechanical properties and inhibits plastic deformation, ultimately improving its ductility. Meanwhile, precipitates also impact the material’s performance, and the shape of precipitates may exert different effects on the material, while the phase interface between precipitates and the matrix can hinder the expansion of defects. The presence of twin boundaries can enhance the strengthening effect of precipitates, further improving the material’s performance. This study provides a new perspective for understanding the relationship between the microstructure and mechanical properties of HEAs materials, offering important references for the design and optimization of HEAs materials.