The influence of crack position and its size on short-range ordering and high-temperature cyclic deformation behavior of refractory high-entropy alloy HfNbTiZr using bicrystal models

The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the crack opening value, but also by its position. For the first time, using atomistic MC/MD modeling to get the steady-state atomic structure subjected to diffusion process, it was demonstrated that the behavior of crack growth and its impact on structural evolution is considerable, influencing the mechanical properties of the material under study. This research provides new insights into the design and application of RHEAs in high-performance environments, where understanding the interplay between microstructure and mechanical behavior is critical. The findings contribute to the broader understanding of material science and engineering, particularly in optimizing the performance of materials subjected to extreme conditions.