Maintain sort order of grain boundary to investigate the deformation mechanism of CoCuFeNiPd high-entropy alloys

Molecular dynamics simulations of tension tests on CoCuFeNiPd high-entropy alloys (HEAs) are performed to study the effects of grain sizes (d), temperatures, and strain rates on the mechanical properties. After a series of tension simulations with different grain sizes, the Hall - Petch (H-P) and inverse Hall - Petch relationships are discovered. Hall-Petch breakdown is observed at grain size (d) of 10 nm. In the inverse Hall - Petch region, the average flow stress (sigma(epsilon)) decreases from 1.97 to 1.76 (GPa) when grain size is decreased from 10 nm to 4 nm. On the contrary, the average flow stress increased from 1.90 to 1.97 (GPa) as d reduced from 18 nm to 10 nm. The microstructural evolution of the CoCuFeNiPd HEAs model exhibits that the primary deformation process in the H-P relation (d > 10 nm) is dislocation slips. The grain boundaries (GB) prevent dislocation expansion in the H- P relation, causing mechanical strengthening. Meanwhile, the main deformation mechanisms for the inverse H-P (d < 10 nm) are grain rotation and GB migration, decreasing flow stress. In addition, Young's modulus of the HEAs model increases with grain size (d). The yield strength, flow stress, and Young's modulus of HEAs specimens tend to reduce at high temperatures. Additionally, the number dislocation length reduces at high temperatures due to the amorphization phenomenon. The results also showed that Young's modulus and yield strength increase when strain rates rise.