Hydrogen and vacancy concentrations in α-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study

Zhang, Shihao; Zhu, Shihao; Meng, Fanshun et al.

International Journal of Hydrogen Energy, 2024, 90, 246-256

Number of Access:296（2025-08-01 19:38 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/98588

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Title
Hydrogen and vacancy concentrations in α-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study
Creator
CreatorName
Zhang, Shihao
CreatorName
Zhu, Shihao
researchmap permalink
mengfs-ou mengfs-ou
CreatorName
Meng, Fanshun
NRID
1000020273584 1000020273584
ORCID
0000-0002-9072-4496 0000-0002-9072-4496
researchmap permalink
read0185246 read0185246
Scopus Author ID
7201796489 7201796489
CreatorName
Ogata, Shigenobu
Subject
Chemical potential
First-principles neural network potential
Hydrogen solubility
Iron
Sieverts’ law
Vacancy formation free energy
Description
Zhang S., Zhu S., Meng F., et al. Hydrogen and vacancy concentrations in α-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study. International Journal of Hydrogen Energy 90, 246 (2024); https://doi.org/10.1016/j.ijhydene.2024.09.378.
Abstract
The metal-hydrogen-vacancy interaction in α-iron is crucial for understanding hydrogen embrittlement behavior and developing reliable materials for green gaseous hydrogen applications; however, it remains underexplored, particularly in contexts involving external stress and high hydrogen gas pressure. In this study, we performed quantitative analyses of metal-vacancy–hydrogen interactions in α-iron, measured by hydrogen solubility and the thermodynamics of vacancy–hydrogen complexes, under such challenging conditions using a reliable first-principles neural network potential. High hydrogen gas pressures reaching up to 2 GPa were investigated. As the atomic concentration surpasses approximately 0.01, hydrogen solubility is dominated by hydrogen-induced lattice distortion (primarily volumetric expansion) and the interactions between hydrogen atoms within the metal matrix, resulting in significant deviations from Sieverts’ law. Our results reveal a significant effect of shear stress on hydrogen solubility, deviating from previously used equations. Moreover, the influence of external stress on the thermodynamics of the vacancy–hydrogen complex, particularly vacancy formation free energy, is uniquely characterized by hydrogen solubility, regardless of the external stress magnitude. It thereby offers a rapid method to estimate the vacancy properties under external stress based on readily accessible external-stress-free data.
Publisher
Elsevier Ltd
Source Title
International Journal of Hydrogen Energy
Volume (Issue)
90
Page
246-256
Date of Issued
2024-11-11
Language
English
Handle URL
https://hdl.handle.net/11094/98588
PISSN
03603199
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1016/j.ijhydene.2024.09.378
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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Category
学術雑誌論文 Journal Article