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Hydrogen Trapping at Fe/Cu Interfaces.

Philipp Hammer¹, Matthias Militzer², Vsevolod I Razumovskiy¹

¹Materials Center Leoben Forschung GmbH, Roseggerstrasse 12, 8700 Leoben, Austria.

Materials (Basel, Switzerland)

|November 27, 2024

Summary

This summary is machine-generated.

Copper precipitates in steel can mitigate hydrogen embrittlement (HE) by trapping hydrogen at interfaces. The study found face-centered cubic (fcc) copper precipitates are most effective in reducing HE risk in high-strength steels.

Keywords:

Cu precipitate DFT calculations hydrogen trapping interface segregation

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Published on: March 29, 2016

Area of Science:

Materials Science
Metallurgy
Computational Materials Science

Background:

Copper (Cu) in steel serves dual roles: a residual element causing processing issues and an alloying element enhancing properties like corrosion resistance and hardenability via nanosized precipitates.
The drive towards a green economy necessitates increased steel recycling and the adoption of alternative energy carriers like hydrogen, which poses a significant risk of hydrogen embrittlement (HE) in high-strength steels.

Purpose of the Study:

To investigate copper precipitates as a strategy to mitigate hydrogen embrittlement (HE) in high-strength steels.
To explore the hydrogen trapping behavior at copper/iron interfaces across different copper precipitate structures.

Main Methods:

Employed systematic density functional theory (DFT) calculations to model hydrogen interactions with Cu/Fe interfaces.
Utilized thermodynamic calculations to assess the potential of different precipitate structures in mitigating HE.

Main Results:

Hydrogen binding energy at Cu/Fe interfaces increased along the precipitation sequence from body-centered cubic (bcc) to 9R to face-centered cubic (fcc) structures, ranging from -0.05 to -0.18 eV.
Identified that while hydrogen trapping by Cu precipitates is relatively weak, similar to dislocations, fcc Cu precipitates show potential for HE mitigation.

Conclusions:

Face-centered cubic (fcc) copper precipitates are identified as the most desirable structure for mitigating hydrogen embrittlement in steels.
These fcc Cu precipitates can help reduce the likelihood of the hydrogen-enhanced localized plasticity (HELP) mechanism, a key factor in HE.