Hydrogen Trapping at Fe/Cu Interfaces

Copper (Cu) in steel production can be a residual element, causing challenges during steel processing, as well as an alloying element, improving corrosion resistance and providing hardenability by nanosized precipitates. For the transition toward a green economy, increased recycling rates in steel production and alternative energy carriers, such as hydrogen, are of vital importance. As hydrogen is known for its embrittling effect on high-strength steels, this work sought to explore possible mitigation strategies for hydrogen embrittlement (HE) with the help of Cu precipitates. Hydrogen trapping at Cu/Fe interfaces following the complex phase transformations in the Cu precipitation sequence from body-centered cubic (bcc) to the so-called 9R structure to face-centered cubic (fcc) was addressed by a series of systematic density functional theory calculations. In combination with thermodynamic calculations, the pressing question regarding which of the precipitate structures was most desirable for the tackling of HE was alluded to. We found that hydrogen trapping at the Cu/Fe interfaces increased from -0.05 to -0.18 eV following the precipitation sequence. Despite this relatively weak hydrogen trapping, which was in the range of dislocations, we showed through thermodynamic calculations that fcc Cu precipitates could still contribute to lowering the risk of triggering the hydrogen-enhanced localized plasticity (HELP) mechanism of HE.