Impact of edge dislocation and grain boundaries on mechanical properties in CoCrCuFeNi high entropy alloy

This study uses molecular dynamics simulations to explore the mechanical behavior of a CoCrCuFeNi high-entropy alloy (HEA) with Σ5 and Σ13 grain boundaries (GBs) as well as without GBs and dislocation. The analysis focused on understanding the influence mechanisms of these grain boundaries on the mechanical behavior of the HEA. Our findings reveal that the atomic size disparity among the constituent elements induces lattice distortion, leading to deformation in HEAs. The determined elastic constants met Born stability requirements, ensuring mechanical stability across both the examined GBs. Higher elastic moduli were associated with increased strength and stiffness, particularly evident in HEAs with Σ5 GB, surpassing those of non-GB structures. Notably, GB Σ5 demonstrated enhanced strength and hardness, indicated by larger elastic moduli compared with those of non-GB structures. Conversely, GB Σ13 exhibited increased Cauchy pressure and Poisson and Pugh's ratios. The ductility of face-centered cubic HEAs was found to be significantly influenced by the GBs, affecting mechanical properties. The Kleinman parameter highlighted a bending-type bonding with reduced strength at the GBs. Machinability indices indicated high machinability of the CoCrCuFeNi alloy, further enhanced by the presence of the GBs. Direction-dependent parameters underscored the anisotropic nature of the HEA, mitigated by the GBs. Overall, this study elucidates the nuanced influence of different GBs on the mechanical properties of HEAs, offering valuable insights for materials design and applications. The results of this investigation shed light on HEAs with improved mechanical properties via GB engineering.