A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases

Energetics and electronic structures have been determined from first-principles calculations for Al2Ca Al4Ca Mg2Ca phases. These calculations show that Al2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al4Ca, finally Mg2Ca, which is also well explained through the densities of states (DOS) of these compounds.