Study on Zn-Al-Fe alloys by Ab Initio Molecular Dynamic Simulation

  • Zhang Huan Kunming University of Science and Technology
  • Yang Jin Zhao Kunming University of Science and Technology
  • Hao Zheng Pu Kunming University of Science and Technology
  • Fu Yi Li Kunming University of Science and Technology
  • Qiang Bao Xu Kunming University of Science and Technology
  • Bin Yang Kunming University of Science and Technology

Abstract


Ab initio molecular dynamics for the Zn-Al-Fe system were measured. The structural and electronic properties of Zn-Al-Fe alloy at different temperatures were simulated. Carried out the Partial Density of State (PDOS), Radial distribution function (RDF), coordination number, Mean square displacement (MSD) and diffusion coefficient of the Zn-Al-Fe system. The simulation results showed that Zn-Al-Fe alloys can be separated easily by vacuum distillation and the best condition was 1073K.

Author Biographies

Zhang Huan, Kunming University of Science and Technology
School of Metallurgy and Energy
Yang Jin Zhao, Kunming University of Science and Technology
School of Metallurgy and Energy
Hao Zheng Pu, Kunming University of Science and Technology
School of Metallurgy and Energy
Fu Yi Li, Kunming University of Science and Technology
School of Metallurgy and Energy
Qiang Bao Xu, Kunming University of Science and Technology
School of Metallurgy and Energy
Bin Yang, Kunming University of Science and Technology
School of Metallurgy and Energy

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Published
2019/04/17
How to Cite
Huan, Z., Zhao, Y. J., Pu, H. Z., Li, F. Y., Xu, Q. B., & Yang, B. (2019). Study on Zn-Al-Fe alloys by Ab Initio Molecular Dynamic Simulation. Journal of Mining and Metallurgy, Section B: Metallurgy, 55(1), 79. Retrieved from https://aseestant.ceon.rs/index.php/jmm/article/view/18654
Issue
Vol. 55 No. 1 (2019)
Section
Original Scientific Paper

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