Molecular Dynamics Simulation of the Melting and Coalescence in the Mixed Cu-Ni Nanoclusters

Molecular dynamics simulation with the embedded atom method was applied to study the melting and coalescence in the mixed Cu-Ni nanoclusters. The validity of the model was tested by examining the consistency of the phase diagrams of the (Cu682-mNim)(682) and (Cu1048-mNim)(1048) clusters with the Cu-Ni bulk. The coalescences of two mixed Cu-Ni clusters and a pure Cu cluster with a pure Ni cluster were simulated. The coalesced temperature T (c) forming a liquid complex and melting temperature T (m) of the cluster with the same size were compared. The results indicate that T (c) is higher than T (m) for the coalescences of both (CuNi)(682) and (CuNi)(1048) clusters. The analysis of the relationship between the Cu-Ni bond content and T (c) indicates that the formation of the Cu-Ni bonds contributes a lot to the phenomenon.