The lower friction coefficient and better mechanical properties of palladium (Pd) alloys make them potentially advantageous for use in high-precision instruments and devices that require long-term stable performance. However, due to the high cost of raw materials and experimental expenses, there is a lack of fundamental data, hindering the design of high-performance Pd alloys. Therefore, in this study, first-principles calculations were used to determine the lattice constant and elastic modulus of Pd. A dilute solid solution model was established for Pd alloys with 33 elements, including Al, Si, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and others. The mixing enthalpy, elastic constants, and elastic modulus were calculated. The results show that, except for Mn, Fe, Co, Ni, Ru, Rh, Os, and Ir, all other alloying elements can form solid solutions with Pd. Alloying elements from both sides of the periodic table enhance the ductility of Pd solid solutions, with La, Ag, and Zn having the most significant effects, while Cu and Hf reduce the ductility of Pd. Differential charge density analysis indicates that the electron cloud formed after doping with Ag is spherically distributed, which improves ductility. After doping with Hf, the degree of delocalization around the atoms is maximized, suggesting a strong ionic bond between Hf and Pd, leading to a higher hardness of Pd₃₁Hf.
The datasets presented in this paper are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00186(https://www.scidb.cn/s/uqMzye)