TY  - EJOU
AU  - Li, Guojian  
AU  - Wang, Qiang  
AU  - Cao, Yongze  
AU  - Wang, Kai  
AU  - Du, Jiaojiao 
AU  - He, Jicheng  

TI  - Icosahedral-Decahedral Transformation in the (PdAg)<sub>309</sub> Cluster Induced by Ag Atomic Segregation
T2  - Computers, Materials \& Continua

PY  - 2012
VL  - 30
IS  - 3
SN  - 1546-2226

AB  - This paper studies the influence of Ag atomic segregation on the structural evolutions of the mixed (PdAg)<sub>309</sub> 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 Pd<sub>309</sub>, Ag<sub>309</sub>, and core-shell (PdAg)<sub>309</sub>, it is found that the icosahedral-decahedral transformation is induced by the Ag atomic segregation.
KW  - Bimetallic cluster
KW  -  segregation
KW  -  structure
KW  -  Molecular dynamics simulation

DO  - 10.3970/cmc.2012.030.195