Ab Initio Molecular Dynamic Simulation of Zn-Al-Fe alloys

J. Min. Metall. Sect. B-Metall. 55 (1) B (2019) 79-84. DOI:10.2298/JMMB180822003Z
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Abstract

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(10−8 m2 s−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.
Keywords: Zn-Al-Fe alloys; Vacuum distillation; Ab initio molecular dynamics.
Correspondence Address:
Y. Li, National Engineering Laboratory for Vacuum Metallurgy,
Kunming University of Science and Technology, Kunming, PR China
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