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Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron

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International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures (SynerCrete 2023)

Part of the book series: RILEM Bookseries ((RILEM,volume 43))

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Abstract

Hydrogen embrittlement is one of the main causes of catastrophic failure of structural components made of carbon steel. Among the underlying physical mechanisms associated with this complex phenomenon, hydrogen diffusion as an atomic interstitial in the body - centered cubic (BCC) lattice of pure iron plays a fundamental role. The main goal of this study is to characterize the fundamental events that controls the diffusion of hydrogen: the atomic jumps among stable or metastable lattice points (tetrahedral and octahedral sites). To this end, the best technique available is density functional theory (DFT), which is able to determine from first principles the atomic configuration and the energy landscape associated to the presence of hydrogen in the lattice. In this work, the strategies employed so far to obtain the jump parameters are reviewed, and a recently developed technique (Linear synchronous transient and Quadratic synchronous transient method) has been applied in order to improve the accuracy of previous results.

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Author information

Authors and Affiliations

  1. Department of Materials Science. E.T.S.I. Caminos, Universidad Politécnica de Madrid, 28040, Madrid, Spain

    Gonzalo Álvarez & Alvaro Ridruejo

  2. Instituto de Ciencias de la Construcción “Eduardo Torroja” (IETcc-CSIC), Madrid, Spain

    Javier Sánchez

Authors
  1. Gonzalo Álvarez
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  2. Alvaro Ridruejo
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  3. Javier Sánchez
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Corresponding author

Correspondence to Alvaro Ridruejo .

Editor information

Editors and Affiliations

  1. Department of Structural Engineering, Silesian University of Technology, Gliwice, Poland

    Agnieszka Jędrzejewska

  2. Technical Specialist Services, Materials, ARUP, London, UK

    Fragkoulis Kanavaris

  3. ISISE, University of Minho, Guimaraes, Portugal

    Miguel Azenha

  4. Laboratoire de Mécanique Paris-Saclay, ENS Paris-Saclay, Gif-sur-Yvette, France

    Farid Benboudjema

  5. Institute of Structural Concrete, Graz University of Technology, Graz, Austria

    Dirk Schlicke

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Álvarez, G., Ridruejo, A., Sánchez, J. (2023). Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron. In: Jędrzejewska, A., Kanavaris, F., Azenha, M., Benboudjema, F., Schlicke, D. (eds) International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures. SynerCrete 2023. RILEM Bookseries, vol 43. Springer, Cham. https://doi.org/10.1007/978-3-031-33211-1_8

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  • DOI: https://doi.org/10.1007/978-3-031-33211-1_8

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-33210-4

  • Online ISBN: 978-3-031-33211-1

  • eBook Packages: EngineeringEngineering (R0)

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