Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)₅₆₁ clusters

The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key role in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the (AgCo)₅₆₁ cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that the structure and chemical ordering of the (AgCo)₅₆₁ cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen (CoAg)₅₆₁ cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co-Ag from core-shell Co-Ag.