Plastic flow between nanometer-spaced planar defects in nanostructured diamond and boron nitride

The fundamental mechanisms of strengthening/hardening and toughening that may be modified by various nanometer-spaced planar defects in the ultrahard nanostructured diamond and boron nitride (BN), e.g., nanotwins, stacking faults, and coherent heterophase interfaces, are still far from understood. In the present work, by means of first-principles approaches to derive ideal strength and Peierls stress, we performed a comprehensive investigation on the effect of the nanometer-spaced planar defects on the strength and plasticity of nanostructured diamond and BN under both uniform and localized deformations. A profound strengthening under uniform strain is revealed to be closely dependent on the spacing of planar defects, yet differing from the disappearing dependence under localized strain. It is further shown that the breakage and reconstruction of covalent bonds occurs only for very small spacing of planar defects under uniform deformations, being inconsistent with the average spacing found in the experimentally prepared nanotwinned diamond and BN, thus casting a doubt on the feasibility of the previously proposed strengthening mechanism. Under localized deformations, only the planar defects of twin in c-diamond or c-BN and coherent heterophase interface in c-/h-diamond or c-/w-BN are found to increase the barrier for the parallel slip of both $1/2\ensuremath{\langle}110\ensuremath{\rangle}$ shuffle-set full dislocation and $1/6\ensuremath{\langle}112\ensuremath{\rangle}$ glide-set partial dislocation, resulting in the strengthening of nanostructured diamond and BN, which agrees to the experimental observation. These findings not only yield a physical insight in strengthening/toughening nanostructured diamond and BN, but highlight the importance to understand the synergetic effect of length scale and interface between planar defects in designing superhard nanostructured materials.