Site Preference of Hydrogen Atom in Mg3La Alloy: A DFT Study

The Pseudo-Potential method (PP) based on Density Functional Theory (DFT), was applied to investigate the site preference of hydrogen atom in the Mg3La alloy, which exhibits Fcc structure (space group 225). The relative stability of hydrogen atom at various interstitial sites (Wyckoff positions: 24d, 24e, 32f and 48g) was determined, with a particular attention to the hydrogenation effects on the stability and structural properties of the Mg3La alloy. The results were discussed in the light of the available theoretical and experimental results.