Different TBS and Grain Numbers on Mechanical Behavior of FeNiCrCoCu High-Entropy Alloys: A Molecular Dynamics Simulation

High-entropy alloy (HEA) is a type of alloy that exhibits high hardness, strength, good wear resistance, corrosion resistance, and versatility. Molecular dynamics simulations were conducted to illustrate the microscopic evolution of FeNiCrCoCu HEAs under varying twin boundary spacing (TBS). Compression revealed dislocation migration, variations in the quantity and radius of nanovoids, as well as grain boundary diffusion. With increasing strain, high-energy regions expand on the surface of the crystal, transitioning from an initially smooth state to uniform deformation accompanied by grain boundary diffusion, while dislocations occur within the crystal. The number and radius of observed nanovoids within the crystal increase. The mechanical characteristics of FeNiCrCoCu HEAs are influenced by the TBS size. The alloy demonstrates better mechanical properties when the TBS is 1.22nm. FeNiCrCoCu HEAs with a constant TBS showed improved mechanical characteristics when a greater number of grains (N) were present.