Investigating the influence of graphene coating thickness on Al0.3CoCrFeNi high-entropy alloy using molecular dynamics simulation

Abstract

Graphene was proven to be an excellent surface-strengthening material. However, there needs to be more literature explaining its strengthening mechanism at the atomic level. This study systematically investigated the surface strengthening mechanism of graphene coating on the Al0.3CoCrFeNi high-entropy alloy (HEA) and the influence of loading-unloading cycles on the formation of internal defects in the material through molecular dynamics (MD) simulations at the atomic level. Research results show that the internal stress concentration in HEA without graphene coating leads to a more considerable residual depth after unloading. With the addition of a graphene coating, the material's stress area increases, effectively alleviating stress concentration and reducing residual depth. Furthermore, the lengths of Lomer-Cottrell dislocation locks and Hirth dislocation locks inside the material increase, enhancing the material's deformation resistance. The more layers of graphene, the larger the stress distribution area and the greater the hardness. Under the same indentation force, the number of HCP structures and amorphous structures inside the material is inversely proportional to the thickness of the graphene layers. In addition, after multiple loading and unloading cycles, the hardness of HEA/GP materials basically remains unchanged, while internal defects increase and residual depth increases.