Structural, mechanical and thermodynamic stability of the CaIn intermetallic compound for promising hydrogen storage: ab-initio calculations

Abstract

Abstract This study was conducted to investigate the structural, elastic, dynamical, mechanical, and thermodynamic properties of the binary intermetallic compound CaIn in various crystallographic phases, utilizing density functional theory (DFT) calculations. The results reveal that the compound is chemically and mechanically stable, as indicated by the formation energy, stability in the phonon dispersion, and elastic constants calculation. The mechanical and thermodynamic properties of our studied compound are only examined in the most stable calculated phase, which is the orthorhombic phase (Pmma). By calculating Pugh’s ratio B / G , it has been determined that this compound possesses a brittle character. The quasi-harmonic Debye (QHD) model was employed to analyze various thermodynamic parameters such as Debye temperature, volume variation, isothermal bulk modulus, heat capacity, and thermal expansion coefficient. These findings are expected to encourage further theoretical and experimental studies on the CaIn intermetallic compound for potential applications as a hydrogen storage material and in various other fields.