Papers by Keyword: Ideal Tensile Strength

Abstract: The effect of Y and Zn substitution on tensile properties of 6H-type ABCBCB LPSO phase in Mg₉₇Zn₁Y₂ alloy 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.

Abstract: The ideal tensile strength along the [111] direction in the Fe3Al and Ni3Al intermetallic compounds with the D03 structure has been calculated from the first principles using the fullpotential linearized augmented plane-wave method (FP LAPW) within the density functional theory (DFT). The strains corresponding to the maximum sustainable stresses in both materials were determined and compared. The behavior of atomic magnetic moments as a function of strain was analyzed. The tensile test simulations have been theoretically simulated employing both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchangecorrelation potential.