Abstract
The structural evolution of Mg65Cu25Gd10 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 Å has been observed from gcc(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.
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