Abstract:The electronic structures and mechanical properties of Al₄Sr, Mg₂Sr and Mg₂₃Sr₆ phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al₄Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al₄Sr and Mg₂Sr phases both are ductile, on the contrary, Mg₂₃Sr₆ is brittle, and among the three phases, Mg₂Sr is a phase with the best plasticity.
附件:19-p2677-23027

Key words: magnesium alloy; first-principles calculation; electronic structure; elastic property