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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
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.

Keywords

Bimetallic cluster, segregation, structure, Molecular dynamics simulation

Cite This Article

G. . Li, Q. . Wang, Y. . Cao, K. . Wang and J. . He, "Icosahedral-decahedral transformation in the (pdag)309 cluster induced by ag atomic segregation," Computers, Materials & Continua, vol. 30, no.3, pp. 195–206, 2012.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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