Xiao Zhou^1*, 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.

Description

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

Files

File name	Size	Description
README.txt MD5md5:cd14754650a8daf5cc8bcc68e18fd473	700 Bytes	Readme file
PRL_HE_HEAs.zip MD5md5:d8c7f2835466c3adfe162ac3011a12c9	162.3 MiB	All VASP scripts used in this work
HEA_data.tar.bz2 MD5md5:5af0734a7165e0640178a815e35e227c	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

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Keywords

Hydrogen embrittlement High entropy alloys fracture SNSF