A Molecular Dynamics Study of Thermal Behavior of Melting an Au54Cu1 Cluster

We perform molecular-dynamics calculations to study the structural transformation of an Au54Cu1 in its melting process within the framework of the embedded-atom method (EAM). The melting process of this cluster involves into three stages, firstly the Cu atom in surface of this cluster moves into inner regions accompanying with the structural transformation of the local atom packing, followed by the atoms continuously interchange their positions, and finally wholly disordered. During increasing the temperature, it is identified for the melting of this cluster from the structural changes of different regions determined by atom density profiles and pair distribution functions (PDFs).