Melting behaviour of core-shell structured Ag-Rh bimetallic clusters

作者：Pan Yang^*; Cheng Dao Jian; Huang Shi Ping; Wang Wen Chuan

来源：Chinese Physics Letters, 2007, 24(6): 1656-1659.

The melting behaviour of four typical core-shell structured 309-atom Ag-Rh bimetallic clusters, with decahedral and icosahedral geometric configurations, is investigated by using molecular dynamics simulation, based on the Sutton-Chen potential. The initial atomic configurations are obtained from semi-grand canonical ensemble Monte Carlo simulations. It is found that the melting point temperature T(m) increases with the mole fraction of Rh in the bimetallic clusters, and T(m) of Ag-Rh icosahedral clusters is higher than those of Ag-Rh decahedral clusters with the same Rh mole fraction. It is also found that the Ag atoms lie on the surface of Ag-Rh bimetallic clusters even after melting.

• 出版日期2007-6
• 单位北京化工大学