Orientation-dependent ductility and deformation mechanisms in body-centered cubic molybdenum nanocrystals

The knowledge regarding anisotropic mechanical behaviors in nanoscale body-centered cubic (bcc) metals remains obscure. Herein, we report the orientation-dependent ductility in bcc Mo nanocrystals (NCs), which exhibit poor ductility along [110] direction but possess relatively better ductility along the [001] and [112] orientations. The origin of different deformability can be traced down to the distinct deformation mechanisms: the unexpected crack nucleation and propagation induce premature fractures in [110]-oriented NCs; in contrast, deformation twinning could contribute to the enhanced ductility in [001]-oriented NCs; interestingly, we find the activation of multiple dislocation slips in [112]-oriented NCs with the highest ductility. Further molecular dynamics simulations provide deeper insights into the defect dynamics that are closely interlinked with experimental observations. Our findings advance the basic understanding of orientation-dependent mechanical properties and help to guide endeavors to architecture the microstructures of bcc metals with enhanced ductility.