Effect of hydrogen on the mechanical, electronic, and thermodynamic properties of YMgNi4 alloys from first-principles calculations

Abstract

Using the Density Functional Theory, we investigated the mechanical, electronic, and thermodynamic properties of YMgNi4 alloys and its two hydrides. The results of formation enthalpy and impurity formation energy indicate that an increase in H doping content contributes to the thermodynamic stability of YMgNi4 alloy, and the phonon dispersion curves show that these models are consistent with dynamic stability. Additionally, the elastic modulus Poisson's ratio and AU were studied using the Voigt-Reuss-Hill approximation method. The band structures and density of states confirm their metallic nature. The free energy and heat capacity were also calculated to further investigate the thermodynamic properties.