Chemical and topological short-range order evolution of Mg65Cu25Gd10 alloy in the process of rapid solidification
Chemical and topological short-range order evolution of Mg65Cu25Gd10 alloy in the process of rapid solidification
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DOI：
10.1063/1.3587162
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发表时间：
2011-05-01
影响因子：
3.2
通讯作者：
Gu, T. K.
中科院分区：
文献类型：
--
作者：
Liu, D.;Pan, S. P.;Gu, T. K.
The structural evolution of Mg(65)Cu(25)Gd(10) alloy from liquid to glass state was investigated by ab initio molecular dynamics simulations. From 500 K, the splitting of the second peaks of the three partial pair correlation functions related to Mg has been perceived which implicates that short-range order is strengthened owing to the atomic rearrangement during the quenching process; medium-range order up to 7.59 angstrom has been observed from g(cc)(r) curves. The Gd-centered Voronoi polyhedron with index of < 0, 1, 10, 5 > was observed to increase drastically to an extraordinary level as the melt transformed to glass at 500 K, suggesting that it plays important role to keep the amorphous system stable. The variation of diffusion coefficients indicates that the solidification occurred at the temperature between 750 and 500 K. (C) 2011 American Institute of Physics. [doi:10.1063/1.3587162]
