Mechanical properties and the effect of metallic bonding on the hardness of transition-metal nitrides ( TiN , VN and CrN ) compounds are studied using the first-principles calculation. Present results show that these transition-metal nitrides are mechanically stable and the VN and CrN are ductile, whereas TiN is predicted to be brittle. Moreover, it is found that the high hardness of TiN , VN and CrN exhibits a remarkable decrease with transition-metal changed from Ti to Cr , and the metallic d–d interactions play important roles on determining the hardness of transition-metal nitrides.
A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron
