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Investigation of the mechanical properties of C-S-H and α-Fe2O3/Fe3O4 interfaces: A reactive molecular dynamics study
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0001-8942-0180
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0003-0089-8140
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0003-3548-6082
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0002-8372-1967
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2025 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 248, article id 113586Article in journal (Refereed) Published
Abstract [en]

Corrosion of steel reinforcement in concrete is a significant cause of structural failure, particularly in environments exposed to chloride ions and mechanical stress. The passivation film on steel reinforcement, composed of hematite or magnetite, plays a crucial role in protecting the steel from further corrosion. However, the intrusion of harmful ions or mechanical stress can compromise the film’s integrity, transforming it into a loose structure and accelerating the corrosion process, leading to structural failure. This study investigates the mechanical behaviors at the interfaces between corrosion products (hematite and magnetite) and C-S-H using reactive molecular dynamics. C-S-H and interfacial models incorporating hematite and magnetite were developed, with stress–strain analysis refined by filtering raw data and using true strain rather than engineering strain to improve the precision of the stress–strain responses. The results indicate that the Magnetite-CSH interface is more prone to loosening under external forces compared to the Hematite-CSH interface, thereby reducing its corrosion resistance. Structural evolution analysis under uniaxial tension highlights the detrimental effects of passivation film degradation on interfacial mechanical properties. This study contributes to improving the precision of stress–strain responses in MD models and facilitates comparison of mechanical properties at the nanoscale with results from other scales. The findings provide valuable guidance for improving the durability and performance of construction materials in corrosive environments, helping to bridge the gap between molecular-level simulations and macroscopic experimental data.

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 248, article id 113586
Keywords [en]
Molecular dynamics, C-S-H, Hematite (α-Fe2O3), Magnetite (Fe3O4), Interface, Mechanical property
National Category
Other Materials Engineering Physical Chemistry
Research subject
Structural Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-111083DOI: 10.1016/j.commatsci.2024.113586ISI: 001434327900001Scopus ID: 2-s2.0-85211247025OAI: oai:DiVA.org:ltu-111083DiVA, id: diva2:1922967
Funder
Swedish Research Council Formas, 2023-01443Luleå Railway Research Centre (JVTC)Swedish Transport Administration
Note

Validerad;2025;Nivå 2;2025-01-01 (signyg);

Funder: China Scholarship Council (202206090034);

Fulltext license: CC BY

Available from: 2024-12-20 Created: 2024-12-20 Last updated: 2025-10-21Bibliographically approved
In thesis
1. Corrosion-induced bond deterioration in reinforced concrete: insights from molecular dynamics to bond tests
Open this publication in new window or tab >>Corrosion-induced bond deterioration in reinforced concrete: insights from molecular dynamics to bond tests
2025 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Reinforced concrete is extensively utilized in construction; however, its durability is compromised by corrosion, particularly chloride-induced corrosion prevalent in coastal areas and cold regions where de-icing salts are applied. Timely assessment and monitoring of corrosion are vital for developing effective mitigation strategies and ensuring structural safety.

This thesis introduces a multiscale analytical framework that integrates macroscopic, microscopic, and nanoscopic perspectives to comprehensively elucidate corrosion-induced bond deterioration in reinforced concrete. At the macroscale, accelerated corrosion techniques combined with uniaxial tensile tests on reinforced concrete tie specimens were employed. Distributed fiber optic sensing embedded within the rebar, supplemented by digital image correlation and photogrammetry, facilitated the acquisition of critical data, including mass loss of rebar, surface cracking patterns of concrete, strain distribution, bond stress and slip. Microscale analyses utilized X-ray diffraction, scanning electron microscopy, and nanoindentation to elucidate composition, morphology, and mechanical properties of corrosion products and cement hydrates. At the nanoscale, molecular dynamics simulations provide insights into the physicochemical evolution of corrosion products and their interactions with cement hydrates.

Macroscopic preliminary experiments revealed that corrosion may significantly alter strain distribution and bond characteristics, with distributed fiber optic sensor successfully capturing these changes. Molecular dynamics simulations highlighted that mechanical models at the nanoscale lack accuracy for multiscale studies; thus, improvements were made in data extraction methods, size effect considerations, and strain representation. The refined mechanical models are more suitable for multiscale research. To conclude the current research findings, this study has demonstrated the feasibility of multiscale research on corrosion-induced bond deterioration.

The integration of these multiscale analyses validates the hypothesis that a comprehensive cross-scale approach can effectively elucidate corrosion-induced bond deterioration in reinforced concrete. This framework not only bridges the gap between structural and material perspectives but also provides a robust foundation for future research and the development of targeted anti-corrosion strategies for critical bond members.

Place, publisher, year, edition, pages
Luleå: Luleå University of Technology, 2025
Series
Licentiate thesis / Luleå University of Technology, ISSN 1402-1757
Keywords
Multiscale framework, reinforced concrete tie, accelerated corrosion, bond deterioration, distributed fiber optic sensing, microphysical characterization, molecular dynamics
National Category
Building materials Structural Engineering Nanotechnology for Material Science
Research subject
Structural Engineering
Identifiers
urn:nbn:se:ltu:diva-111549 (URN)978-91-8048-753-5 (ISBN)978-91-8048-754-2 (ISBN)
Presentation
2025-04-09, B1301 (ALC), Luleå University of Technology, Luleå, 09:00 (English)
Opponent
Supervisors
Available from: 2025-02-06 Created: 2025-02-06 Last updated: 2025-10-21Bibliographically approved

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Cao, JieWang, ChaoGonzalez-Libreros, JaimeTu, YongmingElfgren, LennartSas, Gabriel

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