Thermo-elastic and lattice dynamical properties of Rh3Hf compound

The lattice dynamical calculations have been performed on the L12-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). Beside the basic physical parameters such as lattice constant, bulk modulus, elastic constants, shear modulus, Young’s modulus, and Poison’s ratio; the phonon dispersion curves and corresponding one-phonon density of states (DOS) are also calculated for the same compound. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity, and Debye temperature in a wide pressure (0–180 GPa) and temperature (0–2000 K) ranges are presented in this study. In particular, our structural parameters (the lattice constant and bulk modulus) are consistent with the available experimental and other theoretical data.