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Hydrogen enhanced dislocation cross-slip in polycrystalline nickel

Ali Tehranchi1,2,*, Tilmann Hickel1,2, and Jörg Neugebauer1

  • *Contact author: ali.tehranchi@bam.de
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Phys. Rev. Materials 9, 125401 – Published 2 December, 2025

DOI: https://doi.org/10.1103/7l8f-3fbm

Abstract

Hydrogen embrittlement (HE), degradation of the mechanical properties of metals due to the presence of hydrogen, is a persistent problem that has been attracting the attention of the material science community for about fifteen decades. Extensive experimental observations indicate the presence of nanovoids and the increase of free volume at the grain boundaries in hydrogen contaminated metals. This rate-dependent phenomenon motivates theoretical investigations of the underlying mechanisms. Here, a hydrogen enhanced cross-slip (HECS) mechanism in the close vicinity of the grain boundaries is demonstrated by direct molecular dynamics simulations and theoretical calculations. To this end, the interaction of screw dislocations with a variety of symmetric tilt grain boundaries in H-charged and H-free bicrystalline nickel is examined. The presence of segregated H atoms at the grain boundaries induces a stress field in their vicinity, and thus,- the barrier for cross-slip of screw dislocations considerably decreases. The enhanced cross-slip of dislocations facilitates the formation of jogs on bowedout dislocations. These jogs can form vacancies during the glide process. This mechanism of defect production shows nanoscale evidence of enhanced vacancy formation and subsequent increase in the free volume along the grain boundaries in the presence of H.

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Phys. Rev. Materials 9, 125401– Published 2 December, 2025
  • Received 12 July 2025
  • Accepted 5 November 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by Max Planck Society.

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