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2023 | OriginalPaper | Buchkapitel

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

verfasst von : Gonzalo Álvarez, Alvaro Ridruejo, Javier Sánchez

Erschienen in: International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures

Verlag: Springer Nature Switzerland

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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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Vorheriges Kapitel Multiscale Modeling of the Dielectric Response of C-S-H
Nächstes Kapitel Numerical Modeling of Water Transfer in Geomaterials: Application to a Concrete Tunnel Subjected to Both Drying and Liquid Overpressure
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Metadaten
Titel
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
verfasst von
Gonzalo Álvarez
Alvaro Ridruejo
Javier Sánchez
Copyright-Jahr
2023
Buch
International RILEM Conference on Synergising Expertise towards Sustainability and Robustness of Cement-based Materials and Concrete Structures

Print ISBN: 978-3-031-33210-4

Electronic ISBN: 978-3-031-33211-1

Copyright-Jahr: 2023

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