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Hydrogen induced hardening effects on alpha iron: a molecular dynamics study Open Access


Other title
alpha iron
molecular dynamics
hydrogen induced hardening
Type of item
Degree grantor
University of Alberta
Author or creator
Xie, Wenbo
Supervisor and department
Zhang, Hao (Chemical & Materials Engineering)
Chen, Weixing(Chemical & Materials Engineering)
Examining committee member and department
Tang, Tian (Mechanical Engineering)
Department of Chemical and Materials Engineering

Date accepted
Graduation date
Master of Science
Degree level
Molecular dynamics simulations were performed to investigate hydrogen interaction with edge dislocations during deformation in α-Fe. In particular, uniaxial tensile tests at different hydrogen concentration were conducted in a single crystal iron with high density of edge dislocations introduced by plastic deformation. During system relaxation, hydrogen atoms have tendency to diffuse and stay around dislocation line - a well-known hydrogen trap-site in α-Fe. Our simulations show that the yield strength of the bcc iron is very sensitive to the presence of hydrogen within edge dislocations, i.e., it increases as hydrogen concentration increasing. After yielding, the hydrogen atom is de-associated with the moving dislocations, suggesting that the yield strength enhancement is due to the hydrogen pinning effect. This direct observation of hydrogen hardening effects confirms the model suggested by Matsui etc. Additional simulations also indicate hydrogen interaction with edge dislocations is sensitive to temperature as well as vacancies around dislocation cores.
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