Research on the influence of alloying elements on the thermodynamic and elastic properties of palladium based alloys and database construction

The charge difference density of Pd based dilute solid solutions was determined. In addition, the energy convergence standard for electron self consistency is 10-6 eV per atom, with a convergence accuracy of less than 0.02 eV/A.The mixing enthalpy file contains data on the mixing enthalpy of Pd-based solid solutions obtained through first-principles calculations combined with Debye calculations, which is the data presented in Figure 4 of this article;The input_zero.m input file serves as the preprocessing data for the Debye calculation of the mixing enthalpy of Pd-based solid solutions, which is the data source for Table 2 in this paper;The C11_C12_C44_B_G_E file contains data on the elastic mechanics of Pd-based solid solutions obtained through first-principles calculations, which corresponds to the data presented in Figure 5 of this article.