Understanding the relationship between nanoscale structure and material properties is crucial to tailor coupled phenomena in the mechanics of materials. The distortion of atomic arrangement caused by nano structuration yields the change in mechanical and chemical properties compared to bulk materials. As an example, the lattice strain correlates with the change of electronic band structure and thus the activity for heterogeneous catalysis. Otherwise, the internal stress affects the structure stability and the environmental durability of these materials. We couple experimental evidence and computational models to resolve the stress-strain field at the atomic scale and its relation with chemical-mechanical properties at the macro scale. We bridge the gap between discrete and continuum-theoretical models of materials. Our goal is to capture (i) the interaction between different structure imperfections, (ii) their contribution to the kinetics of transformation, and (iii) their relation to macro-scale materials properties.