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Simulation of vacancy diffusion in a silver nanocluster

Taherkhani, F ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.cplett.2010.08.076
  3. Abstract:
  4. The formation and diffusion of a vacancy in a silver nanocluster are studied via a combination of first-principles and statistical mechanics simulations. A 38-atom truncated-octahedral (TO) arrangement and its homologue with 37 Ag atoms and one vacancy are considered, and density-functional calculations are performed to derive the energies of the local minima and the energy barriers connecting them. These data are then used as an input for a study of the system dynamics via a kinetic Monte Carlo algorithm, evaluating site occupancies, diffusion coefficient and equilibration time. It is found that vacancy formation and diffusion represents a viable path for atom-atom exchange in these conditions
  5. Keywords:
  6. Ag atoms ; Atom exchange ; Density-functional calculations ; Diffusion coefficients ; Equilibration time ; First-principles ; Kinetic Monte Carlo ; Local minimums ; Silver nanoclusters ; Site occupancy ; System dynamics ; Vacancy diffusion ; Vacancy formation ; Diffusion ; Nanoclusters ; Silver ; Statistical mechanics ; Atoms
  7. Source: Chemical Physics Letters ; Volume 498, Issue 4-6 , 2010 , Pages 312-316 ; 00092614 (ISSN)
  8. URL: http://www.sciencedirect.com/science/article/pii/S0009261410011826