Hydrogen embrittlement of Pt3Zr compound from first-principles

- The hydrogen impurity induces the ductile-to-brittle transition.
- The elastic constants and shear modulus have a convex hull (x = 0.048 wt%).
- The lattice parameters and metallic bonds have a convex hull.
- The ductile-to-brittle transition is estimated by Debye intrinsic energy.