Interfacial stability, electronic structure and bond characteristics of Pt3Zr(1 1 1)/Pt(1 1 1) interfaces: A first-principles study

Interfacial behavior plays a crucial role in fracture toughness of the high-temperature materials. To explore the fracture toughness of Pt3Zr/Pt, the surface energy, adsorption energy, interfacial energy, bond characteristics and electronic structure of Pt3Zr(111)/Pt(111) interface are investigated by first-principles calculations. Four different interfacial models are considered in detail. The calculated adsorption energy shows that the atomic configuration in model 2 exhibits the strongest bonding energy at the interface. The calculated interfacial energy of model 2 (−6.066J/m2) is smaller than that of other models, indicating that this interface has strong interfacial stability in comparison with other models. It is concluded that the interfacial stability of those interfaces is derived from atomic arrangement and localized hybridization at the interface. In particular, the bonding state at the interface is contributed by Pt–Zr and Pt–Pt metallic bonds.