First-principles investigation of elastic, mechanical, electronic and thermodynamic properties of Al3Li compound under pressure

Abstract

First-principles calculations are employed to study the elastic, mechanical, electronic and thermodynamic properties of Al3Li compound under pressure up to 25.9 GPa. Based on the elastic constant and phonon calculations, we found that Al3Li has mechanical and dynamical stability in the considered pressure range. The elastic constants and mechanical properties of Al3Li under pressure are calculated. The values of hardness, thermal conductivity and melting temperature under ambient pressure are compared with that of the pure Al and Al3Sc. The wave velocities, Debye temperatures, phonon vibrational frequencies positively increase with the increasing pressure. The results from the analysis of electronic density of states exhibit a metallic bonding behavior of Al3Li. Finally, the temperature dependent behaviors of thermodynamic properties of Al3Li as a function of temperature are determined within the quasi-harmonic approximation theory and compared with the available experimental and theoretical data.