Open Access

ARTICLE

Icosahedral-Decahedral Transformation in the (PdAg)₃₀₉ Cluster Induced by Ag Atomic Segregation

Guojian Li¹, Qiang Wang¹, Yongze Cao¹, Kai Wang¹, Jiaojiao Du¹, Jicheng He¹

1 Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China. Email: wangq@mail.neu.edu.cn.

Computers, Materials & Continua 2012, 30(3), 195-206. https://doi.org/10.3970/cmc.2012.030.195

Abstract

This paper studies the influence of Ag atomic segregation on the structural evolutions of the mixed (PdAg)₃₀₉ clusters during the heating processes by using molecular dynamics with a general embedded atom method. The results show that the Ag atomic segregation makes the cluster exhibit a segregate-melting stage in which the energy does not monotonic increase with the increase of temperature. In this stage, the cluster first transforms to form a disorder structure from the initial icosahedron and then a decahedron. By comparing with the cases in the pure Pd₃₀₉, Ag₃₀₉, and core-shell (PdAg)₃₀₉, it is found that the icosahedral-decahedral transformation is induced by the Ag atomic segregation.

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Keywords

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