Abstract
The effect of Y and Zn substitution on tensile properties of 6H-type ABCBCB LPSO phase in Mg97Zn1Y2alloy has been studied from first principles calculations. From obtained tensile stress-strain relations, at small strains anisotropy of Young’s modulus for Mg95Zn is larger than that for Mg95Y, whereas at lager strains anisotropy of peak tensile stress for Mg95Zn is smaller than that for Mg95Y. The ideal tensile strengths for both Mg95Y and Mg95Zn phases occur in direction, and the ideal tensile strength is increased with single Zn atom substitution. The detailed electronic structure investigations show that the hybridization between Mg and Y (or Zn) atoms is obvious, and the directional bonding between Mg and Y (or Zn) atoms would lead to large anisotropy of tensile stress-strain relations. As the strain increase, the directional bonding between Mg and Y (or Zn) atoms is weakened, the stability would be lowered, and the phases are finally fractured.
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