Abstract
The elastic properties, ductile-to-brittle transition, structural properties, electronic structure and thermodynamic properties of Pt3Zr compound with hydrogen impurity concentration (0 ⩽ x ⩽ 0.179 wt%) are studied by first-principles approach. The calculated results show that the variation trend of B/G ratio is consistent with the shear modulus, lattice parameters, c/a ratio, volume and metallic bonds. We found that hydrogen impurity results in ductile-to-brittle transition based on the analysis of B/G ratio. The x = 0.067 wt% is the point of phase transition and brittle-to-ductile transition. Finally, the estimation of ductile-to-brittle transition is analyzed by Debye model. Our method firstly offers the theoretical tool to initialize a link between the Debye temperature and the ductile-to-brittle transition of intermetallic compounds.
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