First-Principles Study of Chemical and Topological Short-Range Orders in the Mg–Si Liquid Alloys
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Pair Distribution Function
3.2. Coordination Number
3.3. Voronoi Polyhedron
3.4. Self-Diffusion Coefficient
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Composition | Temperature/K | Number Density/Å−3 |
---|---|---|
Mg10Si90 | 1722 | 0.0452 |
Mg20Si80 | 1643 | 0.0446 |
Mg30Si70 | 1548 | 0.0440 |
Mg40Si60 | 1431 | 0.0434 |
Mg47Si53 | 1319 | 0.0429 |
Mg60Si40 | 1435 | 0.0430 |
Mg67Si33 | 1458 | 0.0426 |
Mg80Si20 | 1383 | 0.0419 |
Mg90Si10 | 1254 | 0.0413 |
Atom % Mg | NMgMg | PMgMg | NMgSi | PMgSi | NSiMg | PSiMg | NSiSi | PSiSi |
---|---|---|---|---|---|---|---|---|
10 | 1.2 | 8.9 | 12.8 | 91.1 | 0.7 | 10.0 | 6.1 | 90.0 |
20 | 2.5 | 17.1 | 12.1 | 83.0 | 1.6 | 21.9 | 5.6 | 78.1 |
30 | 3.4 | 26.1 | 9.6 | 73.9 | 3.1 | 34.6 | 5.8 | 65.4 |
40 | 4.8 | 37.2 | 8.2 | 62.9 | 3.9 | 47.7 | 4.3 | 52.4 |
47 | 6.3 | 45.4 | 7.6 | 54.6 | 4.5 | 56.4 | 3.5 | 43.6 |
60 | 8.0 | 60.0 | 5.3 | 40.0 | 6.0 | 67.7 | 2.9 | 32.3 |
67 | 8.4 | 67.0 | 4.1 | 33.0 | 6.8 | 75.6 | 2.2 | 24.4 |
80 | 10.5 | 80.5 | 2.5 | 19.5 | 8.0 | 88.6 | 1.0 | 11.4 |
90 | 11.4 | 90.7 | 1.2 | 9.4 | 8.5 | 93.6 | 0.6 | 6.5 |
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Liu, D.; Zhu, X.; Qin, J.; Wang, A.; Duan, J.; Gu, T. First-Principles Study of Chemical and Topological Short-Range Orders in the Mg–Si Liquid Alloys. Metals 2016, 6, 78. https://doi.org/10.3390/met6040078
Liu D, Zhu X, Qin J, Wang A, Duan J, Gu T. First-Principles Study of Chemical and Topological Short-Range Orders in the Mg–Si Liquid Alloys. Metals. 2016; 6(4):78. https://doi.org/10.3390/met6040078
Chicago/Turabian StyleLiu, Dan, Xunming Zhu, Jingyu Qin, Aimin Wang, Junpeng Duan, and Tingkun Gu. 2016. "First-Principles Study of Chemical and Topological Short-Range Orders in the Mg–Si Liquid Alloys" Metals 6, no. 4: 78. https://doi.org/10.3390/met6040078