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Molecular dynamics simulation on the structural stability of the Ag nanorod with [111] crystallographic orientation

LU Min, LUO Fei, LIU Wei-qing, WEI Wang-he   

  1. Faculty of Science, Jiangxi University of Science and Technology, Ganzhou 341000, Jianxi, China
  • Received:1900-01-01 Revised:1900-01-01 Online:2006-10-24 Published:2006-10-24
  • Contact: LU Min

Abstract: The relaxation of a fcc Ag nanorod with [111] crystallographic orientation at different temperatures was studied based on the FinnisSinclair embedded atom potential by a molecular dynamics simulation method. The characteristic of the homeostasis of the Ag nanorod relaxation was demonstrated. The stable structural variation of the Ag nanorod and the optential energy, and the structural evolution of the Ag nanorod at different times were specially studied. The results show that the temperature plays an influential role in the structural stability of the Ag nanorod. A critical temperature of destabilization (Tc) is found in Ag nanorods. When the temperature of the nanorod is less than Tc, the system keeps the intact line form of crystal. When the temperature of the nanorod is higher than Tc and lower than the melting point, the system collapses and fuses, then recrystallizes immediately, and then forms a stable polyhedron bounded by (111) and (100) facets while the temperature nears the melting point. When the temperature of the nanorod is higher than the melting point, the system leads to the formation of disordered spherical clusters.

Key words: relaxation , structure, molecular dynamics, Ag nanorod

CLC Number: 

  • O561.2
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