Study on the Stability of Cu-Ni Cluster Components and the Effect of Strain on Its Structure

Solute clusters are one of the important mechanisms of irradiation embrittlement of ferritic steels. It is of great significance to study the stability of solute clusters in ferritic steels and their effects on the mechanical properties of the materials. Molecular dynamics was used to study the binding energy, defect energy, and interaction energy of 2 nm-diameter Cu-Ni clusters in the ferritic lattice, which have six categories of Cu-Ni clusters, such as the pure Cu cluster, the core-shell structural cluster with one layer to four layers of Ni atoms and the pure Ni cluster. It was found that Cu-Ni clusters have lower energy advantages than pure Ni clusters. Through shear strain simulation of the three clusters, the structure of 2 nm diameter clusters does not undergo phase transformation. The number of slip systems and the length of dislocation lines in the cluster system are positively correlated with the magnitude of the critical stress of material plastic deformation.