Irregular phenomenon induced by Ag atomic segregation during the heating process of Ag-Pd cluster

This paper studies the melting of icosahedral Ag-Pd bimetallic clusters by using molecular dynamics with the embedded atom method. It finds that the mixed Ag-Pd cluster shows an irregular phenomenon before melting, i.e., the atomic energy decreases with the increase of temperature. It indicates that the segregation of Ag atoms results in this phenomenon by analysing atomic radius distribution. Since the surface energy of Ag is lower than that of Pd, this leads to the result that the decreased energy by the Ag atomic segregation is larger than the increased energy by the heating. This provides a new method to obtain irregular thermodynamic properties.