Electronic structural, elastic properties and thermodynamics of Mg17Al12, Mg2Si and Al2Y phases from first-principles calculations

• DOI: 10.1016/j.physb.2011.12.132
• Publication Date: 2012-01-10T10:14:31Z
• Authors: Z.W. Huang; Y.H. Zhao; H. Hou; P.D. Han
• Keywords: Debye model; Brittleness; Shear modulus; Structural Stability; Poisson's ratio

Abstract Electronic structures, elastic properties and thermal stabilities of Mg17Al12, Mg2Si and Al2Y have been determined from first-principle calculations. The calculated heats of formation and cohesive energies show that Al2Y has the strongest alloying ability and structural stability. The brittle behavior and structural stability mechanism is also explained through the electronic structures of these intermetallic compounds. 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. Gibbs free energy, Debye temperature and heat capacity are calculated and discussed.