Temperature-dependent hydrogen-induced crack propagation behaviour and mechanism in polycrystalline α-iron: Insights from molecular dynamics simulations
Publication Name
International Journal of Hydrogen Energy
Abstract
Understanding the interactions between hydrogen and material integrity in polycrystalline α-Fe is essential for advancing the reliability of critical infrastructure and energy systems. In this study, molecular dynamics simulations were implemented to pinpoint the crack propagation behaviour and mechanism in polycrystalline α-Fe under various hydrogen concentrations and temperatures. The results show that a phase transition from body-centred cubic to face-centred cubic structure first occurs at the crack tip, followed by grain boundary-mediated plasticity activities at room temperature devoid of hydrogen. A limited amount of hydrogen atoms (H/Fe atomic ratio<1%) induces twinning emission from the tip, and increasing temperature further enhances dislocation plasticity as a consequence of decreased unstable stacking fault energy, thereby leading to the blunting of the crack tip. At high hydrogen concentrations (H/Fe atomic ratio>1%), the formed hydrides ahead of the crack tip suppress the phase transition, and concurrently temperature-enhanced dislocation plasticity disappears. As a consequence, the crack propagation proceeds via grain boundary cavity nucleation and growth, and ultimately evolves into intergranular fracture. These findings provide an atomistic-level explanation for temperature-dependent hydrogen-crack interaction mechanisms, and reveal a transition in the fracture mode from ductile transgranular to intergranular failure associated with locally high hydrogen concentrations found in the experiments.
Open Access Status
This publication is not available as open access
Volume
85
First Page
500
Last Page
510
Funding Number
52205145
Funding Sponsor
National Natural Science Foundation of China