Synergetic softening-strengthening behaviors of gradient nano-grained CoCrFeMnNi high-entropy alloys located in the inverse Hall-Petch range revealed by atomistic simulations

Gradient-structured CoCrFeMnNi high-entropy alloy (HEA) with all grain sizes lying in the inverse Hall-Petch range exhibits a significant synergistic softening behavior, with the yield strength even lower than the rule of mixtures (ROM) under uniaxial tensile loading. The softening of grain boundaries (GB) is very pronounced in hard domains due to the extremely small grain size. Moreover, the coordinated deformation of heterostructure promotes grain rotation in soft domains with large grain sizes. However, the extra strength generated by hetero-deformation induced (HDI) strengthening increases with increasing volume fraction of hard domain, contributing to a gradual decrease in the gap between yield strength and ROM. Here, we identify multiple deformation mechanisms promoted by mechanical incompatibility through molecular dynamics (MD) simulations. On the one hand, the higher volume fraction of the hard domain encourages the adaptation of dislocation-mediated activities to plastic strains, thus reducing the possibility of GB sliding or intergranular brittle cracking. More importantly, soft domains are more susceptible to detwinning under additional compressive stress, which induces grain refinement in localized regions and contributes extra strength. Observation of the strain distribution reveals that the banded shear bands (SBs) are spread throughout the soft domains, which effectively improves strain gradient strengthening. It has been verified that the gradient structure has the highest extra strength at the hard domain volume fraction of 40–50%. The findings provide insights into the engineering applications of gradient-structured HEA.