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Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass

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Abstract

The compositional dependence of the atomic structure and glass-forming ability (GFA) was systematically studied in a binary alloy series Cu100−xZrx (x = 0.5, 1.0, 2.0, 3.0, 5.0, 7.0, 10.0) by molecular dynamics simulations. Several structural analysis techniques are adopted to find a direct relationship between the atomic structures and GFA by minor Zr addition. The simulation results confirm that the difference among the critical cooling rates proves the enhancement of GFA. It is found that the Zr addition can enhance the icosahedra short-range order (SRO). From another side, in terms of MRO, the addition of Zr can enhance interpenetrating icosahedra connection which will give rise to the Bergman-icosahedra medium-range order, resulting in a more stable, more compact, and more complex structures, which is responsible for the enhanced GFA in CuZr alloys. Furthermore, the five-fold symmetry governs the formation of the amorphous state and may behave as a principal indication of the formation of the glass state during the cooling process. We also found a critical Zr content of 3%, below which the effect of Zr on the structures is not obvious. However, when the Zr content is higher than 3%, the Zr can rapidly change the structures of the liquid and glassy structure. These results are helpful for understanding the GFA of CuZr alloys.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

This research was supported by the Natural Science Foundation Joint guidance project of Heilongjiang Province from China (Grant No. LH2020E095).

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Authors and Affiliations

  1. Department of Mathematics and Physics, Harbin Institute of Petroleum, Harbin, 150000, China

    Xianying Cao

  2. Department of Physics, Harbin Normal University, Harbin, 150025, China

    Minhua Sun

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  1. Xianying Cao
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  2. Minhua Sun
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All the authors contributed to the conceptualization, formal analyses, investigation, writing—original draft, and writing—review and editing the manuscript. Xianying Cao was also responsible for funding acquisition, resources, and supervision.

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Correspondence to Minhua Sun.

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Cao, X., Sun, M. Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass. J Mol Model 28, 324 (2022). https://doi.org/10.1007/s00894-022-05324-3

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