First-principles analysis of hydrogen-induced changes in electrical properties of BCC Fe-C-based system

Muhammad Ahmad; Rajwinder Singh; Mamoun Medraj

doi:10.1016/j.physb.2025.417618

journal article Oct 01, 2025

First-principles analysis of hydrogen-induced changes in electrical properties of BCC Fe-C-based system

Muhammad Ahmad

Rajwinder Singh

Mamoun Medraj

Physica B: Condensed Matter Vol. 715 pp. 417618 · Elsevier BV

View at Publisher Save 10.1016/j.physb.2025.417618

Topics

No keywords indexed for this article. Browse by subject →

References

44

[1]

Gong "Hydrogen embrittlement mechanisms in advanced high strength steel" Acta Mater. (2022) 10.1016/j.actamat.2021.117488

[2]

Djukic "Hydrogen embrittlement of industrial components" Corrosion (2016) 10.5006/1958

[3]

Dwivedi "Effect of hydrogen in advanced high strength steel materials" Int. J. Hydrogen Energy (2019) 10.1016/j.ijhydene.2019.08.149

[4]

Le "Fueling the future: a comprehensive review of hydrogen energy systems and their challenges" Int. J. Hydrogen Energy (2024) 10.1016/j.ijhydene.2023.08.044

[5]

Singh "Hydrogen induced blister cracking and mechanical failure in X65 pipeline steels" Int. J. Hydrogen Energy (2019) 10.1016/j.ijhydene.2019.06.098

[6]

Sun "Effect of hydrogen on ductility of high strength quenched and tempered (QT) Cr–Ni–Mo steels" Mater. Sci. Eng., A (2015) 10.1016/j.msea.2014.12.013

[7]

Singh "Role of prior austenite grain boundaries in short fatigue crack growth in hydrogen charged RPV steel" Int. J. Pres. Ves. Pip. (2019) 10.1016/j.ijpvp.2019.03.004

[8]

Fernández-Sousa "Analysis of the influence of microstructural traps on hydrogen assisted fatigue" Acta Mater. (2020) 10.1016/j.actamat.2020.08.030

[9]

Chowdhury "A review of influence of hydrogen on fracture toughness and mechanical properties of gas transmission pipeline steels" Int. J. Hydrogen Energy (2025) 10.1016/j.ijhydene.2025.01.018

[10]

Singh "Establishing industrial Zn-Ni brush electroplating process without post-plating hydrogen embrittlement relief baking" Surf. Coating. Technol. (2024) 10.1016/j.surfcoat.2023.130363

[11]

Djukic "The synergistic action and interplay of hydrogen embrittlement mechanisms in steels and iron: localized plasticity and decohesion" Eng. Fract. Mech. (2019) 10.1016/j.engfracmech.2019.106528

[12]

Lin "A microstructure informed and mixed-mode cohesive zone approach to simulating hydrogen embrittlement" Int. J. Hydrogen Energy (2022) 10.1016/j.ijhydene.2022.03.226

[13]

Martin "On the formation and nature of quasi-cleavage fracture surfaces in hydrogen embrittled steels" Acta Mater. (2011) 10.1016/j.actamat.2010.11.024

[14]

Barrera "Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum" J. Mater. Sci. (2018) 10.1007/s10853-017-1978-5

[15]

Gavriljuk "Hydrogen-dislocation interaction in relation to hydrogen embrittlement and enhanced plasticity of metals" Int. J. Hydrogen Energy (2024) 10.1016/j.ijhydene.2023.10.303

[16]

Gavriljuk "Electronic effect on hydrogen brittleness of austenitic steels" J. Appl. Phys. (2010) 10.1063/1.3499610

[17]

Teus "On a correlation between the hydrogen effects on atomic interactions and mobility of grain boundaries in the alpha-iron. Stage I. A change in the electron structure of the alpha-iron due to hydrogen" Mater. Lett. (2020) 10.1016/j.matlet.2019.126801

[18]

Gavriljuk "Hydrogen-dislocation interaction in relation to hydrogen embrittlement and enhanced plasticity of metals" Int. J. Hydrogen Energy (2024) 10.1016/j.ijhydene.2023.10.303

[19]

Shivanyuk "Effect of hydrogen on atomic bonds in austenitic stainless steel" Scr. Mater. (2001) 10.1016/s1359-6462(01)00971-x

[20]

Shanina "Paramagnetic spin resonance in hydrogen-charged strainless austenitic steel" J. Phys. Appl. Phys. (1999) 10.1088/0022-3727/32/3/018

[21]

Gavriljuk "Change in the electron structure caused by C, N and H atoms in iron and its effect on their interaction with dislocations" Acta Mater. (2005) 10.1016/j.actamat.2005.07.028

[22]

van Ooijen "Electrical resistance of hydrogen-charged iron wires" Acta Metall. (1963) 10.1016/0001-6160(63)90214-1

[23]

Zhou "The impact of hydrogen on mechanical performance of carbon alloy plates detected by eddy current method" Nondestr. Test. Eval. (2023) 10.1080/10589759.2023.2195647

[24]

Koenig "Non-contact, nondestructive hydrogen and microstructural assessment of steel welds" Int. J. Pres. Ves. Pip. (2010) 10.1016/j.ijpvp.2010.08.002

[25]

Raczysnki "Electrical resistance of hydrogen charged zone-melted and Armco iron in magnetic field at 20 °K" Phys. Status Solidi (1972) 10.1002/pssa.2210140153

[26]

Moriya "Resistivity recovery at low temperatures in iron charged with hydrogen" Scripta Metall. (1974) 10.1016/0036-9748(74)90386-x

[27]

Moriya "Resistivity recovery at low temperatures in high-purity iron charged with hydrogen" Mater. Sci. Eng. (1978) 10.1016/0025-5416(78)90213-6

[28]

Bellemare "Detection of hydrogen embrittlement in plated high-strength steels with eddy currents" J. Nondestruct. Eval. (2020) 10.1007/s10921-020-00691-4

[29]

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld et al.

Journal of Physics: Condensed Matter 2020 10.1088/1361-648x/ab4007

[30]

Markussen "Electron-phonon scattering from Green's function transport combined with molecular dynamics" Phys. Rev. B (2017) 10.1103/physrevb.95.245210

[31]

Brandbyge "Density-functional method for nonequilibrium electron transport" Phys. Rev. B (2002) 10.1103/physrevb.65.165401

[32]

Efficient Algorithms for Langevin and DPD Dynamics

N. Goga, A. J. Rzepiela, Alex H. de Vries et al.

Journal of Chemical Theory and Computation 2012 10.1021/ct3000876

[33]

Paul (1987)

[34]

Soto (1987)

[35]

Kohout "Influence of core-valence separation of electron localization function" J. Comput. Chem. (1997) 10.1002/(sici)1096-987x(199709)18:12<1431::aid-jcc1>3.0.co;2-k

[36]

Li "Review of the hydrogen embrittlement and interactions between hydrogen and microstructural interfaces in metallic alloys" Int. J. Hydrogen Energy (2024) 10.1016/j.ijhydene.2024.05.257

[37]

Morrissey "Quantifying void formation and changes to microstructure during hydrogen charging: a precursor to embrittlement and blistering" Metall. Mater. Trans. (2019) 10.1007/s11661-018-5071-8

[38]

Lang "Fermi energy, metals and the drift velocity of electrons" Chem. Phys. Lett. (2021) 10.1016/j.cplett.2021.138447

[39]

Li "Hydrogen diffusion mechanisms in the 4130X steel: an integrated study with electrochemical experiments and molecular dynamics simulations" J. Appl. Phys. (2024) 10.1063/5.0226573

[40]

Wang "Effect of grain orientation on hydrogen embrittlement behavior of interstitial-free steel" Metals (2022) 10.3390/met12060981

[41]

Venegas "On the role of crystallographic texture in mitigating hydrogen-induced cracking in pipeline steels" Corros. Sci. (2011) 10.1016/j.corsci.2011.08.031

[42]

Masoumi "Texture and grain boundary study in high strength Fe–18Ni–Co steel related to hydrogen embrittlement" Mater. Des. (2016) 10.1016/j.matdes.2015.11.093

[43]

Takai "Lattice defects dominating hydrogen-related failure of metals" Acta Mater. (2008) 10.1016/j.actamat.2008.06.031

[44]

Koyama "Recent progress in microstructural hydrogen mapping in steels" Mater. Sci. Technol. (2017) 10.1080/02670836.2017.1299276

Metrics

2

Citations

44

References

Details

Published: Oct 01, 2025
Vol/Issue: 715
Pages: 417618
License: View

Authors

Funding

Natural Sciences and Engineering Research Council of Canada

SAFRAN

Cite This Article

Muhammad Ahmad, Rajwinder Singh, Mamoun Medraj (2025). First-principles analysis of hydrogen-induced changes in electrical properties of BCC Fe-C-based system. Physica B: Condensed Matter, 715, 417618. https://doi.org/10.1016/j.physb.2025.417618

First-principles analysis of hydrogen-induced changes in electrical properties of BCC Fe-C-based system

You May Also Like