Experimental and Theoretical Investigation of Origin of Mechanical Properties and Fracture Mechanism of Pt3Zr High-Temperature Material

Pt3Zr is a promising high-temperature material. However, its mechanical properties and fracture mechanism are unknown. Pure Pt3Zr was prepared by the arc-melting method, and its mechanical properties and microstructure were measured by universal tester and scanning electron microscopy, respectively. In particular, its fracture mechanism was studied by first-principles and molecular dynamics (MD) methods. The measured fracture stress was 150.1 MPa. The experimental results revealed predominant cleavage fracture behavior. Although first-principles calculations showed that it is a ductile material due to the formation of symmetrical Pt-Zr bonds, the MD simulation results demonstrated that the fracture behavior of Pt3Zr can be attributed to the coalescence of numerous voids at high temperature, which is consistent with the experimental results.