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Molecular Dynamics Study on Structural Stability of Ag Nanorods with Crystallographic Orientation [111]
LU Min, LIU Weiqing, LUO Fei, WEI Wanghe
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2009, 26 (1): 121-128.  
Abstract292)      PDF (463KB)(1172)      
A three-dimensional molecular dynamics method with Finnis-Sinclair embedded atom potentials is used to study relaxtion of fcc Ag nanorods with crystallographic orientation[111] .Homeostasis of Ag nanorod relaxation is shown.Stable structures and potential energies and structure evolution of Ag nanorod are studied. A critical temperature of destabilization(Tc) is found.As temperature of the nanorod is less than Tc,the system keeps intact line form of crystal.As temperature is higher than Tc and less than melting point,the system collapses,fuses and then recrystallizes.As temperature is near melting point,a stable polyhedron bounded by(111) and(100) facets forms. As cross-section of Ag nanorod increases Tc and melting point decrease.As cross-section dimension is larger than 2 nm,Tc is close to the melting point.Destabilization exists in a narrow temperature range.
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