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Hydrogen Trapping in bcc Iron


Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified.

Funding source: COMET program within the K2 Center Integrated Computational Material, Process and Product Engineering (IC-MPPE), project number 859480. ; voestalpine Tubulars GmbH, voestalpine Stahl Donawitz GmbH, Robert Bosch GmbH, the Austrian Federal Ministries for Transport, Innovation and Technology (BMVIT); Digital and Economic Affairs (BMDW) ;Austrian research funding association (FFG)
Countries: Austria

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