Atomic-scale Effects of Hydrogen in Iron toward Hydrogen Embrittlement: Ab-initio Study

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  • Tateyama Yoshitaka
    Computational Materials Science Center, National Institute for Materials Science
  • Ohno Takahisa
    Computational Materials Science Center, National Institute for Materials Science

Bibliographic Information

Published
2003
DOI
  • 10.2355/isijinternational.43.573
Publisher
The Iron and Steel Institute of Japan

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Description

We have investigated atomic-scale effects of hydrogen atoms in α-Fe by means of ab-initio calculations and examined microscopic mechanism of hydrogen embrittlement in Fe-based materials. Our calculations indicate that accumulation of interstitial hydrogen in a tensile-stress-concentrated region ahead of a crack tip is estimated to be hundredfold increase of the concentration at most, which is much lower than the assumption of the representative models for hydrogen embrittlement. On the contrary, we quantitatively demonstrate that hydrogen significantly facilitates vacancy formation in α-Fe and the resultant vacancies trapping hydrogen incline to the anisotropic clusterization. These results suggest considerable contribution of vacancy-related processes to hydrogen embrittlement in those materials, rather than support interstitial hydrogen effects on which the existent models mainly based.

Journal

  • ISIJ International

    ISIJ International 43 (4), 573-578, 2003

    The Iron and Steel Institute of Japan

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