Molecular Dynamics Simulation of Icosahedral Transformations in Solid Cu—Co Clusters

We study the icosahedral transformations of solid Cu–Co clusters with different initial configurations by using molecular dynamics with the embedded atom method. It is found that the formation of symmetric icosahedral cluster is strongly related to the atomic number and initial configuration. The transformation originates from the surface into the interior of the cluster and is a structural change which is rapid and diffusionless. The icosahedral clusters with any composition and configuration, such as core-shell or three-shell cluster, can be prepared by the means of solid-solid phase transition in bimetallic clusters.