This paper presents the measurement of the Ab initio molecular dynamics of a Zn-Al-Fe alloy system. The structural and electronic properties of the Zn-Al-Fe alloy at different temperatures are simulated, and the partial density of states, radial distribution function, coordination number, mean square displacement, and diffusion coefficient are obtained. It provides a theoretical analysis of the vacuum separation of Zn-Al-Fe alloys. The simulation results show that when the temperature was 1073 K, the disorder degree of the system was the largest, the diffusion coefficient was 1.29?10?8m2s?1), and the coordination number was 9.48. It means that the Zn-Al-Fe alloy can be separated into its constituent metals easily by vacuum distillation, and that the optimum temperature to achieve this is 1073 K. nema