- Title
- Theoretical analysis and atomistic modelling of diffusion and stability of pure element hollow nanospheres and nanotubes
- Creator
- Evteev, A. V.; Levchenko, E. V.; Belova, I. V.; Murch, G. E.
- Relation
- Defect and Diffusion Forum Vol. 277, p. 21-26
- Publisher Link
- http://dx.doi.org/10.4028/www.scientific.net/DDF.277.27
- Publisher
- Trans Tech Publications
- Resource Type
- journal article
- Date
- 2008
- Description
- A theoretical and atomistic study of diffusion and stability of a pure element hollow nanosphere and nanotube is performed. The shrinkage via the vacancy mechanism of these hollow nano-objects is described analytically. Using Gibbs-Thomson boundary conditions an exact solution of the kinetic equation in quasi steady-state at the linear approximation is obtained. The collapse time as a function of the geometrical sizes of the hollow nano-objects is determined. Kinetic Monte Carlo simulation of the shrinkage of these nano-objects is performed: it confirms the predictions of the analytical analysis. Next, molecular dynamics simulation in combination with the embedded atom method is used to investigate diffusion by the vacancy mechanism in a Pd hollow nanosphere and nanotube. It is found that the diffusion coefficient in a Pd hollow nanosphere and nanotube is larger near the inner and external surfaces compared with the middle part of a nanoshell. The molecular dynamics results provide quite a strong but indirect argument that a real pure element hollow nanosphere and nanotube may not shrink as readily via the vacancy mechanism as compared with the predictions of the analytical analysis and kinetic Monte Carlo simulations.
- Subject
- diffusion; stability; defects; atomistic modelling; kinetic Monte Carlo; molecular dynamics; embedded atom method; hollow nanospheres; nanotubes
- Identifier
- http://hdl.handle.net/1959.13/39107
- Identifier
- uon:4414
- Identifier
- ISSN:1012-0386
- Language
- eng
- Full Text
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