Abstract
IVB-group transition-metal nitrides are hot research materials due to their high hardness, good thermal stability, and excellent mechanical properties. In this paper, we studied the lattice parameters, elastic properties, electronic structures, and hardness of the face centered cubic TiN, ZrN, and HfN. The research shows that all the three types have excellent elastic properties. According to the result, elastic properties of HfN are the best of the three, as its bulk modulus and shear modulus are 278GPa and 240GPa respectively. With the calculation of electronic density of states, we find that all the three types are metallic. The wide pseudogap in DOS and the large overlap population indicate the strong Ti-N, Zr-N, and Hf-N bonds. The lower value of the density of states on the Fermi level shows that crystal structure of HfN is more stable. That is why the elastic properties of HfN are better than the others, mainly. The calculated hardness of TiN is 23.6GPa, which is the highest.
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