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Atomic mechanism and prediction of hydrogen embrittlement in iron

Nature Materials volume 12, pages 145151 (2013) | Download Citation

Abstract

Hydrogen embrittlement in metals has posed a serious obstacle to designing strong and reliable structural materials for many decades, and predictive physical mechanisms still do not exist. Here, a new H embrittlement mechanism operating at the atomic scale in α-iron is demonstrated. Direct molecular dynamics simulations reveal a ductile-to-brittle transition caused by the suppression of dislocation emission at the crack tip due to aggregation of H, which then permits brittle-cleavage failure followed by slow crack growth. The atomistic embrittlement mechanism is then connected to material states and loading conditions through a kinetic model for H delivery to the crack-tip region. Parameter-free predictions of embrittlement thresholds in Fe-based steels over a range of H concentrations, mechanical loading rates and H diffusion rates are found to be in excellent agreement with experiments. This work provides a mechanistic, predictive framework for interpreting experiments, designing structural components and guiding the design of embrittlement-resistant materials.

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Acknowledgements

The authors acknowledge partial support of this work by the US Office of Naval Research (grant # N00014-05-1-0504), by the General Motors/Brown Collaborative Research Lab on Computational Materials and by the NSERC Discovery grant (grant # RGPIN 418469-2012).

Author information

Affiliations

  1. Materials Engineering, McGill University, Montreal, Quebec H3A 2B2, Canada

    • Jun Song
  2. Institute of Mechanical Engineering, EPFL, CH-1015 Lausanne, Switzerland

    • W. A. Curtin

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Contributions

The project was planned and supervised by W.A.C. The simulations were performed and the data were collected by J.S. The results were analysed and discussed by J.S. and W.A.C. The manuscript was prepared by J.S. and W.A.C.

Competing interests

The authors declare no competing financial interests.

Corresponding author

Correspondence to W. A. Curtin.

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https://doi.org/10.1038/nmat3479

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