The role of hydrogen in the edge dislocation mobility and grain boundary-dislocation interaction in alpha-Fe


KAPÇI M. F. , Schoen J. C. , BAL B.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.46, no.64, pp.32695-32709, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 64
  • Publication Date: 2021
  • Doi Number: 10.1016/j.ijhydene.2021.07.061
  • Title of Journal : INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Page Numbers: pp.32695-32709
  • Keywords: Hydrogen embrittlement, Molecular dynamics, Dislocation, Fracture, ENHANCED LOCALIZED PLASTICITY, STRAIN-RATE, MECHANICAL-PROPERTIES, BCC IRON, EMBRITTLEMENT, SIMULATION, FRACTURE, CRACKING, STRESS, DEFORMATION

Abstract

The atomistic mechanisms of dislocation mobility depending on the presence of hydrogen were investigated for two edge dislocation systems that are active in the plasticity of alpha-Fe, specifically 1/2<111>{110} and 1/2<111>{112}. In particular, the glide of the dislocation pile-ups through a single crystal, as well as transmission of the pile-ups across the grain boundary were evaluated in bcc iron crystals that contain hydrogen concentrations in different amounts. Additionally, the uniaxial tensile response under a constant strain rate was analyzed for the aforementioned structures. The results reveal that the presence of hydrogen decreases the velocity of the dislocations -in contrast to the commonly invoked HELP (Hydrogen-enhanced localized plasticity) mechanism-, although some localization was observed near the grain boundary where dislocations were pinned by elastic stress fields. In the presence of pre-exisiting dislocations, hydrogen-induced hardening was observed as a consequence of the restriction of the dislocation mobility under uniaxial tension. Furthermore, it was observed that hydrogen accumulation in the grain boundary suppresses the formation of new grains that leads to a hardening response in the stress-strain behaviour which can initiate brittle fracture points. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.