First-principle study of electronic structure and stability of Ru_(1-x)Pd_xZr

摘要

A theoretical study on Ru_(1-x)Pd_xZr solid solutions has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and martensite transformation analysis were performed based on the formation energy and electronic structures. The results show that the ternary phase Ru_2Pd_6Zr_8 is stable because the de-mixing energy of Ru_2Pd_6Zr_8 is -0.05eV. The calculated cohesive energy, bond length and density of states showed that the orthorhombic-Ru_2Pd_6Zr_8 is more stable than bcc-Ru_2Pd_6Zr_8, for the martensite transformation occurs when about 70% of the Ru atoms are replaced by Pd atoms. The studies provide a theoretical basis to the development and application of Ru_(1-x)Pd_xZr solid solution.