The Study of Structural Transformation Induced by Cu Concentration Variation in the Frozen (CoCu)₃₀₉ Clusters

Abstract:

The irregular physical and chemical properties can induce by the synergy effects of alloy elements in bimetallic clusters. Research on the influence of alloys concentration on the frozen structure of bimetallic cluster plays a key role in exploring new structural materials. In this paper, the influence of the Cu concentration on the frozen structures of the (CoCu)₃₀₉ clusters was investigated by using molecular dynamics simulation based on an embedded atom method. The (CoCu)₃₀₉ clusters with different Cu concentration were frozen from 2000 K to 200 K. It was found that the Co₃₀₉ cluster was formed by the Co bulk-like hcp structures and the Cu₃₀₉ cluster was constructed by the form with a 5-fold symmetry axe. The icosahedron structural transformation is strongly related to doping Cu atoms. Furthermore, two methods of icosahedrons structural transformation were found during the freezing processes of the Co-Cu clusters with different Cu concentration. The irregular phenomenon of the structure transformation induced with the 30% and 40% Cu concentration. The synergy effects of the Co-Cu on the surface are the key reason for the irregular icosahedrons.

• Periodical: Advanced Materials Research (Volume 773)
• Pages: 589-594
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.773.589
• Online since: September 2013
• Authors: X.Y. Xiao, R.P. Chen, L.T. Sun, Z.F. Cheng, J.H. Xia
• Keywords: Bimetallic Cluster, Freeze, Molecular Dynamic (MD), Structural Transformation

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