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Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals

Nature Materials volume 18, pages 833–839 (2019)Cite this article

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Abstract

The interplay between hydrogen and nanovoids, despite long being recognized as a central factor in hydrogen-induced damage in structural materials, remains poorly understood. Here, focusing on tungsten as a model body-centred cubic system, we explicitly demonstrate sequential adsorption of hydrogen adatoms on Wigner–Seitz squares of nanovoids with distinct energy levels. Interaction between hydrogen adatoms on nanovoid surfaces is shown to be dominated by pairwise power-law repulsion. We establish a predictive model for quantitative determination of the configurations and energetics of hydrogen adatoms in nanovoids. This model, combined with the equation of states of hydrogen gas, enables the prediction of hydrogen molecule formation in nanovoids. Multiscale simulations, performed based on our model, show good agreement with recent thermal desorption experiments. This work clarifies fundamental physics and provides a full-scale predictive model for hydrogen trapping and bubbling in nanovoids, offering long-sought mechanistic insights that are crucial for understanding hydrogen-induced damage in structural materials.

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Fig. 1: Characterization of nanovoid surfaces and related hydrogen energy levels.
Fig. 2: Energetics of H adatoms on nanovoid surfaces.
Fig. 3: Comparison between model predictions and DFT results.
Fig. 4: Thermal desorption spectra of deuterium from W.

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Data availability

The data generated and/or analysed within the current study will be made available upon reasonable request to the authors.

Code availability

The code for the object kinetic Monte Carlo simulations will be made available upon reasonable request to the authors.

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Acknowledgements

The authors thank Y. Li at the Institute of Solid State Physics, Chinese Academy of Sciences for providing the IM3D primary irradiation damage data. The authors are grateful for valuable comments and discussion from G. Lu at Beihang University and W. Han at Xi’an Jiaotong University, and also thank G. Lu for providing the empirical-potential-based hydrogen trapping data from his earlier work. This work was financially supported by the National Magnetic Confinement Fusion Energy Research Project (grant no. 2015GB112001), the National Key R&D Program of China (grant no. 2018YFE0308102), the National Natural Science Foundation of China (nos. 11735015, 51771185 and 11575229) and the Natural Sciences and Engineering Research Council of Canada Discovery grant no. RGPIN-2017-05187. J.H. acknowledges financial support from the China Scholarship Council (CSC). J.H. and J.S. acknowledge the Supercomputer Consortium Laval UQAM McGill and Eastern Quebec for providing computing resources. X.W. acknowledges support from the Youth Innovation Promotion Association of CAS (2015384).

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  1. These authors contributed equally: Jie Hou, Xiang-Shan Kong.

Authors and Affiliations

  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, China

    Jie Hou, Xiang-Shan Kong, Xuebang Wu & C. S. Liu

  2. University of Science and Technology of China, Hefei, China

    Jie Hou

  3. Department of Mining and Materials Engineering, McGill University, Montreal, Quebec, Canada

    Jie Hou & Jun Song

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Contributions

J.S. and X.W. conceived the original idea and designed the work. X.S.K. and J.H. conducted the simulations with help from C.S.L. All authors wrote the paper and discussed the results. C.S.L. and J.S. supervised the project.

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Correspondence to Xuebang Wu or Jun Song.

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Supplementary Figs. 1–19, Supplementary Tables 1–5, Supplementary references 1–19

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Hou, J., Kong, XS., Wu, X. et al. Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals. Nat. Mater. 18, 833–839 (2019). https://doi.org/10.1038/s41563-019-0422-4

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