Cu-Cr-Zr alloy is a typical precipitation-strengthened alloy, and the interface stability between precipitates and the Cu matrix significantly influences the alloy’s strength and properties. However, research in this field is currently lacking. In light of this, we focus on the CuZr2 precipitate and investigate its surface and interface properties using the GGA/PBE method within density functional theory. The results indicate that the (100) and (010) surfaces of CuZr2 share the same atomic structure, with both being stoichiometric surfaces. By fitting the relationship between the total energy of surface supercells with varying numbers of atoms and the number of atomic layers, the surface energy values were accurately calculated. The (100) surface is a non-stoichiometric surface, featuring three surface terminations: Cu, Zr1, and Zr2, with the Zr2 termination being the most stable. Finally, based on experimental observations, the atomic structure of the CuZr2 (010)/Cu (110) interface was predicted. The calculated interfacial energy reveals that the lattice mismatch between the CuZr2 precipitate and the Cu matrix significantly affects interfacial stability.
Han et al. (Sat,) studied this question.