Ab initio molecular dynamic simulation of Zn-Al-Fe alloys | Zendy

H. Zhang | Zendy; Jianbo Zhao | Zendy; Zhenghao Pu | Zendy; Y. Li | Zendy; Baoqiang Xu | Zendy; Bin Yang | Zendy

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Ab initio molecular dynamic simulation of Zn-Al-Fe alloys

Author(s) -

H. Zhang,

Jianbo Zhao,

Zhenghao Pu,

Y. Li,

Baoqiang Xu,

Bin Yang

Publication year - 2019

Publication title -

journal of mining and metallurgy section b metallurgy

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.42

H-Index - 20

eISSN - 2217-7175

pISSN - 1450-5339

DOI - 10.2298/jmmb180822003z

Subject(s) - mean squared displacement , alloy , molecular dynamics , materials science , coordination number , ab initio , diffusion , vacuum distillation , density functional theory , ab initio quantum chemistry methods , thermodynamics , radial distribution function , computational chemistry , metallurgy , chemistry , distillation , molecule , ion , physics , organic chemistry

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.

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