Atomistic simulations of metallic microstructures

• We study microstructure effects on deformation response at the atomic level.
• Dislocation emission from grain boundaries depends on the local atomic structure.
• Grain boundary sliding is a main deformation mechanism for small grain sizes.
• Grain boundaries can be favored sites for crack nucleation.
• Crack propagation proceeds by nucleation of intergranular nanovoids.

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.

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