The mechanical behavior and deformation of bicrystalline nanowires

The competition between free surfaces and internal grain boundaries as preferential sites for dislocation nucleation during plastic deformation in aluminum bicrystalline nanowires is investigated using molecular dynamics simulations at room temperature. A number of nanowires containing various minimum energy interfaces are studied under uniaxial compression at a constant applied strain rate to provide a broad, inclusive look at the competition between the two types of sources. In addition, we conduct a detailed study on the role of the grain boundaries to act as a source, sink, or obstacle for lattice dislocations, as a function of grain boundary structure. This work compares the behavior of bicrystalline nanowires containing both random high-angle boundaries and a series of symmetric tilt grain boundaries to further elucidate the effect of interface structure on its behavior. The results show that grain boundaries in nanowires can be preferred nucleation sites for dislocations and twin boundaries, in addition to efficient sinks and pinning points for migrating dislocations. Plastic deformation behavior at high imposed strains is linked to the underlying deformation processes, such as twinning, dislocation pinning, or dislocation exhaustion/starvation. We also detail some important reactions between lattice dislocations and grain boundaries observed in the simulations, along with the activation of a single-arm source. This work suggests that the cooperation of numerous mechanisms and the structure of internal grain boundaries are crucial in understanding the deformation of bicrystalline nanowires.