Superlattice supertoughness of TiN/MN (M = V, Nb, Ta, Mo, and W): First-principles study

Abstract In this study, a supertoughness effect is predicted through systematic first-principle calculations on structures and mechanical properties of transition metal nitride superlattices TiN/ M N ( M = V, Nb, Ta, Mo, and W). The TiN/WN superlattice has an in-plane Cauchy pressure as high as 296 GPa, which is 348% larger than that in Ti 0.5 W 0.5 N solid solutions. Supertoughness is also significantly affected by the coupling between macro- and micro-distortions in addition to previously reported valence electron concentration and atomic ordering effects. Present results indicate a route to develop superhard and supertough superlattice coatings.