Crack growth and fracture mechanics of CuCrFeNiCo high-entropy alloy during tension testing

Abstract In this work, the crack growth and fracture mechanics of CuCrFeNiCo high-entropy alloy (HEA) during tension process are studied through molecular dynamics simulation method. The single-crystalline, nanocrystalline, and twinned-nanocrystalline CuCrFeNiCo HEA samples with an initial crack are prepared. The influences of boundary conditions, crack length and crystallographic orientation are considered in detail. The results indicate that the phase transition from face-centered cubic (FCC) structure into hexagonal close-packed (HCP) structure and the appearance of Shockley dislocations are the majority in all samples. The dislocations appear most densely in the twinned-nanocrstalline sample and most sparsely in the single-crystalline sample. The growth of the initial crack combined with the formation and expansion of new cracks along the grain boundaries (GBs) is the determining factor in the fracture mechanics of the CuCrFeNiCo HEA samples. The deformation capacity of the samples with free boundary conditions along the y-axis is better and the plastic deformation process is longer than the samples with periodic boundary conditions along the y-axis. The tensile strength values of the CuCrFeNiCo HEA samples change significantly in the range from 2.61 GPa to 7.75 GPa when changing the simulation conditions. The von Mises stress in the grains is markedly lower than that in the GBs.