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Simulation and Modeling of Nanoparticle Surface Strain

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The effects of surface relaxation in the powder diffraction pattern from metal nanoparticles are discussed. Molecular dynamics simulations are carried out to simulate the structure of a series of free-standing Al and Cu nanoparticles of different sizes and stabilization temperatures. The diffraction patterns found from considering the average atomic positions are then modeled, assuming different forms for the effects of the surface strain field. The modeling finds that the strain field in the simulated Al particles does not result in an appreciable effect on the peak broadening. However, that of the Cu particles results in anisotropic peak broadening, which is not able to be properly accounted for by the existing isotropic surface strain models.

Document Type: Research Article

Publication date: November 1, 2012

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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