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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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).
The authors declare no competing financial interests.
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Song, J., Curtin, W. Atomic mechanism and prediction of hydrogen embrittlement in iron. Nature Mater 12, 145–151 (2013). https://doi.org/10.1038/nmat3479
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