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Data-driven discovery of a universal indicator for metallic glass forming ability

Nature Materials volume 21, pages 165–172 (2022)Cite this article

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Abstract

Despite the importance of glass forming ability as a major alloy characteristic, it is poorly understood and its quantification has been experimentally laborious and computationally challenging. Here, we uncover that the glass forming ability of an alloy is represented in its amorphous structure far away from equilibrium, which can be exposed by conventional X-ray diffraction. Specifically, we fabricated roughly 5,700 alloys from 12 alloy systems and characterized the full-width at half-maximum, Δq, of the first diffraction peak in the X-ray diffraction pattern. A strong correlation between high glass forming ability and a large Δq was found. This correlation indicates that a large dispersion of structural units comprising the amorphous structure is the universal indicator for high metallic glass formation. When paired with combinatorial synthesis, the correlation enhances throughput by up to 100 times compared to today’s state-of-the-art combinatorial methods and will facilitate the discovery of bulk metallic glasses.

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Fig. 1: Flow chart illustrating the present combinatorial method and the obtained dataset.
Fig. 2: Correlation of Δq and GFA.
Fig. 3: Effectiveness of the present and previous methods for BMG development.
Fig. 4: Example of Δq–GFA strategy to rapidly identify best glass former in an alloy system.
Fig. 5: Correlation length evaluated by the number of atoms for the alloys identified as glass.
Fig. 6: Comparison of experimentally measured Δq with structural characteristics revealed by molecular dynamics simulations for ZrCuAl alloys.

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Data availability

The authors declare that the data supporting the findings of this study are included within the paper and its Supplementary Information file.

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Acknowledgements

We thank R. Zhao for experimental assistance in making the ZrCuCr master alloys. The work was financially supported by National Key Research and Development Program of China (grant no. 2018YFA0703600), National Natural Science Foundation of China (grant nos. 51825104, 51801230, 51801095, 11790291 and 61888102), CAS project (grant no. XDB30000000) and the Center for Materials Genome. J.S. and S.S. thank the NSF-DMR (grant no. 2104316).

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Author notes

  1. These authors contributed equally: Ming-Xing Li, Yi-Tao Sun, Chao Wang.

Authors and Affiliations

  1. Institute of Physics, Chinese Academy of Sciences, Beijing, China

    Ming-Xing Li, Yi-Tao Sun, Chao Wang, Li-Wei Hu, Wei-Hua Wang & Yan-Hui Liu

  2. Songshan Lake Materials Laboratory, Dongguan, Guangdong, China

    Ming-Xing Li, Wei-Hua Wang & Yan-Hui Liu

  3. Department of Mechanical Engineering and Materials Science, Yale University, New Haven, CT, USA

    Sungwoo Sohn & Jan Schroers

  4. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, China

    Wei-Hua Wang & Yan-Hui Liu

  5. Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing, China

    Wei-Hua Wang & Yan-Hui Liu

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Contributions

Y.H.L. conceived and supervised the research. Y.H.L. and M.X.L. designed the research with advice from W.H.W. and J.S. M.X.L. and C.W. conducted the experiments with assistance from L.W.H. Y.T.S. and M.X.L. performed XRD pattern processing. Y.T.S. carried out molecular dynamics simulations. S.S. assisted in the literature review and preparation of bulk samples. All authors contributed to the analyses and interpretation of the data. M.X.L., Y.T.S., J.S. and Y.H.L. wrote the paper with input and comments from all authors.

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Correspondence to Yan-Hui Liu.

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Peer review information Nature Materials thanks S. Poon and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.

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Supplementary Information

Supplementary Figs. 1–15, Table 1, Data Analysis Procedure and Discussion.

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Li, MX., Sun, YT., Wang, C. et al. Data-driven discovery of a universal indicator for metallic glass forming ability. Nat. Mater. 21, 165–172 (2022). https://doi.org/10.1038/s41563-021-01129-6

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