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Strain in Atomistic Models of Nanocrystalline Clusters

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Strain, as an easy and clearly defined concept in continuum mechanics, has no direct counterpart in atomistic models. Existing methods, relying on the concept of atomic coordination number, do not provide a complete description of volumetric and deviatoric strains across metallic nanocrystalline microstructures. To overcome those limitations a new method is proposed: the Voronoi Cell deformation (VCD) fully accounts for the local geometry and provides a description of the strain field independent of the atomic coordination. As a typical case of study, a large atomic cluster of 200 Al grains (ca 2 million atoms) and overall size of 33 cubic nanometres was considered.

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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