Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?

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Mechanistic Studies in Friction and Wear of Bulk Materials (2014, background): “a NaCl (100) surface b MgO (001) surface”
Disclinations, dislocations and continuous defects: a reappraisal (2007, background): “…is the presence of huge internal stresses, that distinguish them from the classic picture of dislocation driven phenomena in usual coarse-grained crystalline materials − see e.g., Weertman et al. (1999); Kumar et al. (2003); Ovid’ko (2005); Wolf et al. (2005); Van Swygenhoven and Weertman (2006).”
Computational materials: Multi-scale modeling and simulation of nanostructured materials (2005, methodology): “Large-scale MD simulations of a few million atoms have addressed metallic and nanocrystalline materials [16].”