Effect of crystallographic orientation on mechanical properties of single-crystal CoCrFeMnNi high-entropy alloy

Using molecular dynamics (MD) simulation, the influence of crystallographic orientation on the mechanical properties and microstructure evolution of the single-crystal CoCrFeMnNi high-entropy alloy as a face-centered cubic (FCC) metal is explored and quantified by nanoindentation. At the elastic stage of P-h curve, the results of MD-simulation are almost consistent with that of Hertz contact theory fitting, which ensures the accuracy of our results. The plastic deformation is studied by correlating the P-h curve with the instantaneous defect structure, and dominated by nucleation of Shockley partial dislocations or the movements of stacking faults. Furthermore, we discuss the effects of crystallographic orientations[001],[110], and [111] on the mechanical response of materials and the microstructure evolution. The slip mode and the stress-concentrated region are controlled by the crystallographic orientations, and an obvious pop-in behaviors are viewed in [111]-oriented sample, without appearing in other samples. The microstructure evolution exhibits distinct anisotropy causing the discrepancy of dislocation density and hardness. By analyzing the evolution of dislocation density and hardness, the linear relationship between the square root of dislocations density and hardness is revealed, and in good agreement with the classic Taylor hardening expression where the pre-factor is strongly dependent on the crystallographic orientation. In the study, the atomistic results are consistent with those predicted by the classic continuum mechanical theory, which contributes to the application of classic mechanical theory in molecular dynamics simulation.