Ab-initio study of dynamic, mechanical and thermal properties of Rh3Sc compound

Abstract

The structural, electronic, mechanical and dynamic properties of Rh3Sc compound in the L12 phase have been investigated. The calculated lattice constants, bulk modulus and elastic constants for this compound are in good agreement with the available theoretical and experimental data. The elastic constants (C11, C12 and C44) in L12 phase for Rh3Sc compound are calculated using the energy-strain method. These calculated elastic constants satisfy the mechanical stability criterion of Rh3Sc is predicted. The electronic structure and phonon frequency curves of Rh3Sc are obtained and analyzed. The high-frequency region of Rh3Sc is mainly due to the vibrations of Sc atoms. The specific heat capacity at constant volume and different temperature is calculated, and this aspect is discussed using quasi-harmonic approximation.

Keywords

• DFT
• ab inito
• band structure
• phonon