Ternary alloying effect on the melting of metal clusters |
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Authors: | D Cheng D Cao |
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Institution: | (1) Division of Molecular and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing, 100029, P.R. China |
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Abstract: | Canonical ensemble Monte Carlo simulations are applied to investigate the
melting of the icosahedral 55-atom Ag-Cu-Au clusters. The clusters are
modeled by the second-moment approximation of the tight-binding (TB-SMA)
many-body potentials. Results show that the introduction of the only Cu atom
of the third alloying metal in the bimetallic Ag43Au12 cluster,
forming the Ag42Cu1Au12 cluster, can greatly increase the
melting point of the cluster by about 100 K. It is also found that the
substitution of the only Cu atom of the third alloying metal in the
Ag1Au54 clusters, forming the Ag1Cu1Au53 cluster,
can result in an increase of 40 K in the melting point. It can be concluded
that the melting points of the bimetallic clusters can be tuned by the third
metal impurities doping. In addition, the surface segregation of Ag atoms in
the Ag-Cu-Au trimetallic clusters occurs even after melting. |
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Keywords: | PACS" target="_blank">PACS 64 70 kd Metals and alloys 64 70 Nd Structural transitions in nanoscale materials 65 80 +n Thermal properties of small particles nanocrystals and nanotubes |
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