Atomistic simulations based on Molecular Dynamics were used to model the lattice distortions in metallic nano-polycrystalline microstructures. Complex microstructures were generated with a new modified Voronoi tessellation method which provides a direct relation between generation parameters and statistical properties of the resulting model. Line Profile Analysis (LPA) was employed to retrieve the microstructure information from the powder diffraction patterns. The study provided a new point of view on the role of the grain boundary regions in nano-polycrystalline aggregates, exploring the...