First-principles studies of Mg17Al12,Mg2Al3,Mg2Sn,MgZn2,Mg2Ni and Al3Ni phases

Thermal stabilities, electronic structures and elastic properties of Mg2Ni, Al3Ni, Mg2Sn, MgZn2, Mg17Al12 and Mg2Al3 have been determined from first-principle calculations. The calculated results of heats of formation and cohesive energies show that Al3Ni has the strongest alloying ability and structural stability. Gibbs free energy is calculated and discussed. The densities of states (DOS) and Mulliken electronic populations of these compounds are given. The elastic constants are calculated, the bulk moduli, shear moduli, Young's moduli and Poisson ratio value are derived, the brittleness and plasticity of these phases are discussed.