Elastic and thermodynamic properties of IrN 2 under pressure

First‐principles calculations of the crystal structure and the elastic properties of IrN 2 have been carried out with the plane‐wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c ij , the aggregate elastic moduli ( B , G , E ), the Poisson's ratio, and the elastic anisotropy on pressure has been investigated. Through the quasi‐harmonic Debye model considering the phonon effects, the isothermal bulk modulus, the thermal expansions, Grüneisen parameters, and Debye temperatures depending on the temperature and pressure are obtained in the whole pressure range from 0 to 60 GPa and temperature range from 0 to 1000 K as well as compared to available data.