Metallurgical and Materials Transactions A

, Volume 42, Issue 2, pp 330–339 | Cite as

First-Principles Study on the Grain Boundary Embrittlement of Metals by Solute Segregation: Part II. Metal (Fe, Al, Cu)-Hydrogen (H) Systems

  • Masatake Yamaguchi
  • Ken-Ichi Ebihara
  • Mitsuhiro Itakura
  • Tomoko Kadoyoshi
  • Tomoaki Suzudo
  • Hideo Kaburaki
Symposium: International Symposium on Stress Corrosion Cracking in Structural Materials


The microscopic mechanism of grain boundary (GB) embrittlement in metals by hydrogen segregation (trapping) has been not well understood for many years. From first-principles calculations, we show here that the calculated cohesive energy of bcc Fe Σ3(111) and fcc Al(Cu) Σ5(012) symmetrical tilt GBs can be significantly reduced if many hydrogen atoms segregate at the GBs. This indicates that the reduction of the cohesive energy of the GB may cause the hydrogen-induced GB embrittlement in Fe, Al, and Cu. Considering the “mobile” effect of hydrogen during fracture, especially for the Fe system, more hydrogen atoms coming from solid solution state can segregate on the gradually formed two fracture surfaces and reduce further the cohesive energy. We suggest a new idea about the upper and lower critical stresses observed in the constant-load test of hydrogen-induced delayed fracture in high-strength steels; the upper critical stress is determined by the amount (density) of “immobile” hydrogen atoms segregated at the GB before fracture, and the lower critical stress is determined by the total amount (density) of immobile and mobile hydrogen atoms, the latter of which segregate on the two fracture surfaces during fracture.


Grain Boundary Hydrogen Embrittlement Cohesive Energy Mobile Effect Segregation Energy 
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We thank J. Kameda, E. Akiyama, K. Tsuzaki, and A.K. Vasudevan for helpful discussion. The study about the Fe-H system was carried out as a part of research activities of “Fundamental Studies on Technologies for Steel Materials with Enhanced Strength and Functions” by Consortium of JRCM (The Japan Research and Development Center of Metals). Financial support from NEDO (New Energy and Industrial Technology Development Organization) is gratefully acknowledged. This calculation was performed on the supercomputer SGI Altix 3900Bx2 in Japan Atomic Energy Agency (JAEA).


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Copyright information

© The Minerals, Metals & Materials Society and ASM International 2010

Authors and Affiliations

  • Masatake Yamaguchi
    • 1
  • Ken-Ichi Ebihara
    • 1
  • Mitsuhiro Itakura
    • 1
  • Tomoko Kadoyoshi
    • 1
  • Tomoaki Suzudo
    • 1
  • Hideo Kaburaki
    • 1
  1. 1.(“Fundamental Studies on Technologies for Steel Materials with Enhanced Strength and Functions” Consortium of JRCM), Center for Computational Science and e-systemsJapan Atomic Energy AgencyIbaraki-kenJapan

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