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Metals 2016, 6(4), 78; doi:10.3390/met6040078

First-Principles Study of Chemical and Topological Short-Range Orders in the Mg–Si Liquid Alloys

1
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, China
2
Weihai Wanfeng Magnesium Industry Science and Technology Develop Co. Ltd., Weihai 264209, China
3
School of Electrical Engineering, Shandong University, Jinan 250061, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Hugo F. Lopez
Received: 21 January 2016 / Revised: 20 March 2016 / Accepted: 23 March 2016 / Published: 30 March 2016
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Abstract

The structures of a series of Mg–Si liquid alloys were investigated by means of ab initio molecular dynamic simulation. The pair distribution function analysis manifests a tendency of aggregating for the Si–Si pairs in the Mg90Si10 liquid alloy. Chemical short-range orders are observed around Si atoms between unlike atoms, and the maximum is observed for the eutectic Mg47Si53 alloy. Furthermore, the topological environment changed abruptly near the eutectic Mg47Si53 alloy according to Voronoi polyhedra analysis. The variation of diffusion coefficients of Mg and Si suggests that the dynamical properties of Mg–Si liquid alloys are more sensitive to temperature than to compositions. View Full-Text
Keywords: Mg alloys; ab initio molecular dynamic simulation; short-range order; Voronoi polyhedron Mg alloys; ab initio molecular dynamic simulation; short-range order; Voronoi polyhedron
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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.

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