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Atomic packing and short-to-medium-range order in metallic glasses

Nature volume 439, pages 419–425 (2006)Cite this article

Abstract

Unlike the well-defined long-range order that characterizes crystalline metals, the atomic arrangements in amorphous alloys remain mysterious at present. Despite intense research activity on metallic glasses and relentless pursuit of their structural description, the details of how the atoms are packed in amorphous metals are generally far less understood than for the case of network-forming glasses. Here we use a combination of state-of-the-art experimental and computational techniques to resolve the atomic-level structure of amorphous alloys. By analysing a range of model binary systems that involve different chemistry and atomic size ratios, we elucidate the different types of short-range order as well as the nature of the medium-range order. Our findings provide a reality check for the atomic structural models proposed over the years, and have implications for understanding the nature, forming ability and properties of metallic glasses.

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Figure 1: Reverse Monte Carlo modelling to reproduce the experimental X-ray diffraction and absorption data.
Figure 2: The evolution of partial RRDFs of the Ni 80 P 20 liquid observed in ab initio molecular dynamics simulations.
Figure 3: CN distribution of the solute atoms in several representative MGs, obtained from ab initio calculations.
Figure 4: The occurrences of different coordination polyhedra (with different Voronoi indices) of the solute atoms in the MGs.
Figure 5: The packing of the solute-centred quasi-equivalent clusters, showing their MRO.
Figure 6: Configurations of solute atoms at increasing solute concentrations.

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Acknowledgements

This work was supported by US DoE-BES, with computational resources provided by NERSC. We also thank D. B. Miracle for discussions.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Johns Hopkins University, Maryland, 21218, Baltimore, USA

    H. W. Sheng, W. K. Luo & E. Ma

  2. National Institute of Standards and Technology, Maryland, 20899, Gaithersburg, USA

    F. M. Alamgir

  3. High-Temperature Materials Laboratory, Oak Ridge National Laboratory, Tennessee, 37831, Oak Ridge, USA

    J. M. Bai

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Correspondence to H. W. Sheng or E. Ma.

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Supplementary information

Supplementary Figure 1

Comparisons between the experimental XANES and the theoretical calculations for the Ni80P20 metallic glass. (PDF 89 kb)

Supplementary Figure 2

Comparisons of the RRDFs from the RMC fitting and that measured in experiments. (PDF 94 kb)

Supplementary Figure 3

Illustration of the Voronoi tessellation method to identify different atomic coordination environments. (PDF 376 kb)

Supplementary Figure 4

Bond angle distribution functions of the idealized hard-sphere polyhedra and the metallic glasses from ab initio MD simulations. (PDF 714 kb)

Supplementary Figure 5

The cluster connection in the Ni80P20 metallic glass for the RMC simulation. (PDF 1086 kb)

Supplementary Figure 6

Distribution of the nearest-neighbor cluster coordination number of the quasi-equivalent clusters in metallic glasses. (PDF 57 kb)

Supplementary Figure 7

Comparisons of the RRDFs of the metallic glasses from the ab initio MD simulations and that measured in experiments. (PDF 126 kb)

Supplementary Figure 8

Illustration of the cavities formed in metallic glasses as a result of the dense cluster packing. (PDF 1370 kb)

Supplementary Figure 9

RDF and the bond angle distribution function of the Zr70Pd30metallic glass, indicating the tendency to form string-like solute-solute connections. (PDF 361 kb)

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Sheng, H., Luo, W., Alamgir, F. et al. Atomic packing and short-to-medium-range order in metallic glasses. Nature 439, 419–425 (2006). https://doi.org/10.1038/nature04421

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