Mechanical and thermophysical properties of rare-earth monopnictides

Abstract

The present paper addresses the temperature dependent elastic, mechanical and thermal properties of NaCl structure (B1 type) holmium monopnictides, HoX (X = N, P, As, Sb, Bi) computed using Coulomb and Born repulsive potentials extended up to second nearest neighbors. The second-order elastic constants (SOECs) of single crystals HoX are calculated as a function of temperature in the range 0–500[Formula: see text]K. The compounds under study are found to be brittle in nature. Beside these calculations, the theoretical hardness has been obtained for various rare-earth monopnictides using the elastic properties in the polycrystalline approach. The obtained hardness values indicate HoN to be hard, but cannot be considered super hard. The anisotropic nature of the chosen single crystal is an important physical quantity in studying the directional dependent thermal properties such as Debye temperature and thermal conductivity computed using ultrasonic velocities along different crystallographic directions. The obtained results are discussed in correlation with mechanical and thermophysical properties of similar materials.