Molecular Dynamics Study of Thermodynamic Properties of Cu-Pd Clusters

Abstract:

This paper studies the melting of Cu-Pd bimetallic clusters with different Pd positions by using molecular dynamics simulation with a general embedded-atom method. The melting of clusters with 55 Pd atomic distributing different positions where the core-layer, second-layer, third-layer, fourth-layer and mixed. It is found that the changing of melting point is strongly related to the position of Pd atomic. The results indicate that the Pd atoms doped in the core layer and surface layer, below the melting point of the second layer and third layer. Meanwhile, this indicate that the Pd atomic doped in the second layer and third layer, the structure of cluster is relatively stable. The irregular phenomena of the melting were induced by the Pd position. This gives a new method to tune the melting point in bimetallic clusters.

• Periodical: Applied Mechanics and Materials (Volume 723)
• Pages: 747-751
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.723.747
• Online since: January 2015
• Authors: H. Huang, Z.F. Cheng*, X.Y. Xiao, J.H. Xia, T.Z. Liu, Lin Long, Ya Lin Zhang
• Keywords: Bimetallic Cluster, Heat Capacity, Melting Point, Molecular Dynamic (MD)

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