Effect of Y and Zn substitution on elastic properties of 6H-type ABCBCB LPSO structure in Mg97Zn1Y2 alloy

Theoretical investigations of the effect of Y and Zn atom substitution on elastic properties of 6H-type ABCBCB LPSO structure in Mg97Zn1Y2 alloy have been performed from density function theory. Elastic properties, including elastic constants and elastic modulus were investigated, and the influence of Y and Zn substitution were discussed in detail. Elastic anisotropies were analyzed by several methods, and the results show that the anisotropy in compression is almost negligible, whereas the anisotropy in shear is relatively large. Furthermore, the shear anisotropy becomes larger with Zn substitution than Y substitution. The electronic characteristics indicate that the Mg–Y and Mg–Zn bonds exhibit covalent feature due to hybridization, so the interactions of Mg with Y and Zn are enhanced.