LAUSR

Abstract In this paper, by means of the lattice inversion method, we obtain the pseudoatomic potentials of Al-based binary solid solutions (NiAl, FeAl, and CoAl). A linear relationship between the site occupation disorder degree θ and the temperature T of the system was established to achieve the computational characterization of the partially disordered state of the solid solution and obtain the order-disorder transition temperature of the NiAl, FeAl, and CoAl binary solid solutions. Then, the mechanical and thermodynamic properties were calculated. Through the incorporation of ternary impurities, the pseudoatomic potentials of the ternary solid solution were obtained, and the ternary solid solution structure was constructed to improve the inherent defects of the binary solid solution in terms of the mechanical properties. The results of this paper are of great significance for the study of the mechanical and thermodynamic properties of binary and ternary solid solution systems.