Ab initio molecular dynamic simulation of Zn-Al-Fe alloys
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 squar...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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University of Belgrade, Technical Faculty, Bor
2019-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900003Z.pdf |
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| _version_ | 1832574108451209216 |
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| author | Zhang H. Zhao J. Pu Z. Li Y. Xu B.Q. Yang B. |
| author_facet | Zhang H. Zhao J. Pu Z. Li Y. Xu B.Q. Yang B. |
| author_sort | Zhang H. |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-7e4d46a5ad8e49679fc5f6f0376ae6a2 |
| institution | Kabale University |
| issn | 1450-5339 2217-7175 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-7e4d46a5ad8e49679fc5f6f0376ae6a22025-02-02T01:09:06ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392217-71752019-01-01551798410.2298/JMMB180822003Z1450-53391900003ZAb initio molecular dynamic simulation of Zn-Al-Fe alloysZhang H.0Zhao J.1Pu Z.2Li Y.3Xu B.Q.4Yang B.5nemanemanemanemanemanemaThis 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.http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900003Z.pdfzn-al-fe alloysvacuum distillationab initio molecular dynamics |
| spellingShingle | Zhang H. Zhao J. Pu Z. Li Y. Xu B.Q. Yang B. Ab initio molecular dynamic simulation of Zn-Al-Fe alloys Journal of Mining and Metallurgy. Section B: Metallurgy zn-al-fe alloys vacuum distillation ab initio molecular dynamics |
| title | Ab initio molecular dynamic simulation of Zn-Al-Fe alloys |
| title_full | Ab initio molecular dynamic simulation of Zn-Al-Fe alloys |
| title_fullStr | Ab initio molecular dynamic simulation of Zn-Al-Fe alloys |
| title_full_unstemmed | Ab initio molecular dynamic simulation of Zn-Al-Fe alloys |
| title_short | Ab initio molecular dynamic simulation of Zn-Al-Fe alloys |
| title_sort | ab initio molecular dynamic simulation of zn al fe alloys |
| topic | zn-al-fe alloys vacuum distillation ab initio molecular dynamics |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2019/1450-53391900003Z.pdf |
| work_keys_str_mv | AT zhangh abinitiomoleculardynamicsimulationofznalfealloys AT zhaoj abinitiomoleculardynamicsimulationofznalfealloys AT puz abinitiomoleculardynamicsimulationofznalfealloys AT liy abinitiomoleculardynamicsimulationofznalfealloys AT xubq abinitiomoleculardynamicsimulationofznalfealloys AT yangb abinitiomoleculardynamicsimulationofznalfealloys |