Guojian Li1, Qiang Wang1, Yongze Cao1, Kai Wang1, Jiaojiao Du1, Jicheng He1
CMC-Computers, Materials & Continua, Vol.30, No.3, pp. 195-206, 2012, DOI: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… More >
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