A first-principles study on electronic structure and
elastic properties of Al4Sr, Mg2Sr and Mg23Sr6 phases
elastic properties of Al4Sr, Mg2Sr and Mg23Sr6 phases
(State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body,
Hunan University, Changsha 410082, China)
Hunan University, Changsha 410082, China)
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
附件:19-p2677-23027
Key words: magnesium alloy; first-principles calculation; electronic structure; elastic property