Density functional theory study on the role of ternary alloying elements in TiFe-based hydrogen storage alloys

The role of additional ternary alloying elements on the performance of stationary TiFe-based hydrogen storage alloys was investigated based on first-principles density functional theory calculations. As a basic step for examinations, the site preference of each alloying element in the stoichiometric and non-stoichiometric B2 TiFe compounds was clarified considering possible anti-site defects. Based on the revealed site preference, the effect of...