Recommended by

Indexed by

Mechanism and prediction of hydrogen embrittlement in fcc stainless steels and high entropy alloys

Xiao Zhou1*, Ali Tehranchi2, W.A. Curtin1

1 Laboratory for Multiscale Mechanics Modeling (LAMMM) and National Centre for Computational Design and Discovery of Novel Materials (NCCR MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2 Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düssseldorf, Germany

* Corresponding authors emails: x.zhou@epfl.ch
DOI10.24435/materialscloud:ct-x8 [version v2]

Publication date: May 04, 2023

How to cite this record

Xiao Zhou, Ali Tehranchi, W.A. Curtin, Mechanism and prediction of hydrogen embrittlement in fcc stainless steels and high entropy alloys, Materials Cloud Archive 2023.72 (2023), doi: 10.24435/materialscloud:ct-x8.


The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement. Experiments on new fcc high entropy alloys present a paradox: these alloys absorb more H than Ni or SS304 (austenitic 304 stainless steel) while being more resistant to embrittlement. Here, a new theory of embrittlement in fcc metals is presented based on the role of H in driving an intrinsic ductile-to-brittle transition at a crack tip. The theory quantitatively predicts the H concentration at which a transition to embrittlement occurs in good agreement with experiments for SS304, SS316L, CoCrNi, CoNiV, CoCrFeNi, and CoCrFeMnNi. The theory rationalizes why CoNiV is the alloy most resistant to embrittlement and why SS316L is more resistant than the high entropy alloys CoCrFeNi and CoCrFeMnNi, which opens a path for the computationally guided discovery of new embrittlement-resistant alloys.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.


File name Size Description
700 Bytes Readme file
162.3 MiB All VASP scripts used in this work
2.0 GiB the configurations and corresponding total energies w.r.t surface energy and unstable stacking fault energy (USF) are presented in sub-folders


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


Hydrogen embrittlement High entropy alloys fracture SNSF

Version history:

2023.72 (version v2) [This version] May 04, 2023 DOI10.24435/materialscloud:ct-x8
2021.179 (version v1) Oct 28, 2021 DOI10.24435/materialscloud:p2-4g