Atomistic simulations of metallic microstructures

This paper reviews recent results in the simulation of the mechanical response of metallic microstructures at the atomic level. The role of the grain boundary network in deformation process is the concentration of this paper as studied by virtual tensile and nanoindentation tests. The grain boundary network is found to contribute to plastic deformation through the process of dislocation nucleation, absorption and transmission, as well as grain boundary accommodation mechanisms such as grain boundary sliding and migration. The microstructural grain boundary network is also critical to the nucleation and propagation of cracks. The challenges and opportunities in this area are discussed.