Atomistic modeling of mechanical behavior Original Research Article

Atomistic modeling plays a critical role in advancing our understanding of microstructure evolution and mechanical properties. We present progresses in the theory and computation of ideal strength, dislocations activation processes and brittle fracture from the atomic perspective, in close connection with experiments and other levels of modeling. New discoveries are often made in the “virtual atoms labs”. There, one has perfect control of the simulation conditions, and the amount of detailed atomistic information is often breathtaking. Yet, this information can only be seen, utilized and appreciated in full in light of experiments and models for other length/time-scales.