, Volume 21, Issue 1, pp 45-55
Date: 06 Feb 2010

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

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Abstract

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.