Molecular dynamics simulation of tension and compression deformation behavior in CoCrCuFeNi high-entropy alloy: Effects of temperature and orientation

This study utilizes molecular dynamics (MD) simulations to investigate the uniaxial tensile and compressive deformation behavior of the face-centered cubic (FCC) CoCrCuFeNi high-entropy alloy (HEA) with varying orientations at different temperatures. The results indicate that the material experiences temperature-induced softening in all simulation cases. In addition, it has been observed that the mechanical properties of the CoCrCuFeNi HEA exhibit orientation dependence and tension-compression asymmetry. Analysis of the Schmid factor of the leading and trailing partial dislocations suggests that the yield asymmetry is contingent upon the leading Schmid factor asymmetry. Microstructure evolution analysis and quantitative statistics of deformation defects indicate that the plastic deformation mechanisms of uniaxial tensile deformation along the [001], [111], and [112] orientations and compressive deformation along the [110], [111], and [112] orientations can be characterized by the formation and annihilation of intrinsic stacking fault (ISF), extrinsic stacking fault (ESF), and a few twins resulting from the gliding of Shockley partial dislocations. Twins play a crucial role in compression along the [001] direction and tension along the [110] direction due to the proliferation of twin boundaries (TBs)-assisted dislocations. The interactions between stacking faults (SF) and abundant TBs cause an increase in dislocation density in the later stage of plastic deformation in the aforementioned models. A comparison with low-entropy materials and theoretical calculations reveals that alloying reduces the stacking fault energy (SFE) of the CoCrCuFeNi crystal and enhances its twinnability.