Intrinsic tensile brittleness of tilted grain boundaries and its shear toughening

In the endeavors of working with microstructures in polycrystalline metals for better strength and ductility, grain boundaries (GBs) are placed at the front burner for their pivotal roles in plastic deformation. Often the mechanical properties of polycrystalline metals are governed by mutual interactions among GBs and dislocations. A thorough comprehension of GB deformation is therefore critical for the design of metals of superb performance. In this research, we investigated the mechanical behavior of symmetric tilt grain boundaries in face-centered cubic (F.C.C.) nickel, which may be subject to tension, shearing, and mixing-mode load using molecular dynamics simulations. We observed that (1) there exist four types of micro deformation mechanisms in GBs, and illustrate at the atomistic scale their distinctions and their dependence on the activation of lattice slip in the crystal; (2) GBs are intrinsically brittle under tension but exhibit ductile behavior during shearing. Shifting from pure tension with increasing shear component during mixing-mode load leads to GB toughening; and (3) there lacks conceivable dependence of GB tensile strength on tilted GBs, in contrast to a relatively rough trend of greater shear strength in GBs of large misorientation. GB energy shows no direct connection with GB strength, as broadly reported in existing literature. This research enhances our mechanistic understanding of GB plasticity in crystalline metals, and points to a potential way of making strong-yet-tough polycrystalline metals through GB engineering: in addition to GB structure manipulation, tuning the loading mode of GBs may open another avenue for their better performance.