Abstract
We employ molecular dynamics simulations of defect-free nanopillars with realistic cylindrical geometries to obtain an atomic-level picture of their deformation behavior under compression. We find that dislocations are nucleated in the two outermost surface layers. Furthermore, plastic yield depends crucially on the particular arrangement of steps and facets at the surface of the nanopillars. We show that different facet orientations can differ dramatically in their response to external stresses. Freestanding nanopillars exhibit a highly nonuniform distribution of stresses along their height. This causes an elastic deformation that leads to a barrel-like shape attained by the nanopillars under compression. The stress concentration at the center of the pillars due to barreling causes dislocations to preferentially nucleate in this region.
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