Thermal stabilities, elastic properties and electronic structures of B2-MgRE (RE = Sc, Y, La) by first-principles calculations

Thermal stabilities, elastic properties and electronic structures of MgSc, MgY and MgLa have been determined from first-principle calculations. The calculated heats of formation and cohesive energies show that MgLa has the strongest alloying ability and structural stability. Gibbs free energy, Debye temperature and heat capacity are calculated and discussed. The elastic constants are calculated, the bulk moduli, shear moduli, Young’s moduli, poisson ratio value and elastic anisotropy are derived; the brittleness, plasticity and anisotropy of these phases are discussed. The structural stability mechanism is also explained through the electronic structures of these phases. The ionicity and metallicity of the phases is estimated.