Pressure-induced structural phase transformation and elastic properties of transition metal mononitrides Original Research Article

The high-pressure structural phase transition in six transition metal mononitrides (TMNs) (M=Ti, Mo, V, Nb, Hf, and Zr), have been studied using a two-body interionic potential theory which includes the effect of Coulomb screening due to the semi-metallic nature of these compounds. The present theoretical results have been compared with the corresponding experimental and predictions of LDA theory. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We have also predicted the elastic constants. It is shown that these binary materials are partially ionic in nature and the structural transformation is analogous to several other ionic binary systems.