Multiscale Modeling of Hydrogen Embrittlement for Multiphase Material

  • Khalid A. Al-Jabr

Student thesis: Doctoral Thesis


Hydrogen Embrittlement (HE) is a very common failure mechanism induced crack propagation in materials that are utilized in oil and gas industry structural components and equipment. Considering the prediction of HE behavior, which is suggested in this study, is one technique of monitoring HE of equipment in service. Therefore, multi-scale constitutive models that account for the failure in polycrystalline Body Centered Cubic (BCC) materials due to hydrogen embrittlement are developed. The polycrystalline material is modeled as two-phase materials consisting of a grain interior (GI) phase and a grain boundary (GB) phase. In the first part of this work, the hydrogen concentration in the GI (Cgi) and the GB (Cgb) as well as the hydrogen distribution in each phase, were calculated and modeled by using kinetic regime-A and C, respectively. In the second part of this work, this dissertation captures the adverse effects of hydrogen concentration, in each phase, in micro/meso and macro-scale models on the mechanical behavior of steel; e.g. tensile strength and critical porosity. The models predict the damage mechanisms and the reduction in the ultimate strength profile of a notched, round bar under tension for different hydrogen concentrations as observed in the experimental data available in the literature for steels. Moreover, the study outcomes are supported by the experimental data of the Fractography and HE indices investigation. In addition to the aforementioned continuum model, this work employs the Molecular Dynamics (MD) simulations to provide information regarding bond formulation and breaking. The MD analyses are conducted for both single grain and polycrystalline BCC iron with different amounts of hydrogen and different size of nano-voids. The simulations show that the hydrogen atoms could form the transmission in materials configuration from BCC to FCC (Face Centered Cubic) and HCP (Hexagonal Close Packed). They also suggest the preferred sites of hydrogen for each case. The connections between the results for different scales (nano, micro/meso and macro-scale) were suggested in this dissertation and show good agreements between them. We finally conclude that hydrogen-induced steel fracture and the change of fracture mode are caused by the suppression of dislocation emission at crack tip and changing in the material structure due to accumulation of hydrogen, which is driven by the stress fields. This causes the brittle fracture to occur as inter-granular in the GB and trans-granular in the GI.
Date of AwardMay 2014
Original languageEnglish (US)
Awarding Institution
  • Physical Sciences and Engineering
SupervisorBrian Moran (Supervisor)


  • Hydrogen
  • Steel
  • Embrittlement
  • Plasticity
  • Ductility

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