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Related Experiment Video

Updated: Dec 21, 2025

Hydrogen Charging of Aluminum using Friction in Water

Hydrogen Charging of Aluminum using Friction in Water

Published on: January 28, 2020

Hydrogen Trapping in bcc Iron.

Anastasiia S Kholtobina^1,2, Reinhard Pippan³, Lorenz Romaner¹

¹Department, Materials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, Austria.

Materials (Basel, Switzerland)

|May 21, 2020

Summary

Understanding hydrogen (H) localization in steel is key to describing hydrogen embrittlement. This study reveals H preferentially traps at specific defects in iron, providing insights into material failure mechanisms.

Keywords:

bcc iron first principles calculations hydrogen embrittlement trapping energies

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Area of Science:

Materials Science
Computational Materials Science
Solid State Physics

Background:

Hydrogen embrittlement in steel is a critical failure mechanism.
Atomic-level understanding of hydrogen (H) interactions with defects is crucial for theoretical descriptions.

Purpose of the Study:

Investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron.
Determine H trapping profiles and concentrations at various defects as a function of temperature.

Main Methods:

Density functional theory (DFT) calculations were employed.
Calculated H trapping profiles in the bulk lattice, vacancies, dislocations, and grain boundaries (GBs).

Main Results:

Identified a hierarchy of H trapping energies at common crystal lattice defects.
Determined the most attractive H-trapping sites in bcc iron.
Calculated H concentrations at defects, enabling investigation of H-enhanced decohesion at GBs.

Conclusions:

DFT calculations provide fundamental insights into H localization in iron.
The findings contribute to understanding hydrogen embrittlement mechanisms at the atomic level.
Identified specific defect sites that strongly attract hydrogen, crucial for material design.