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A platform for research: civil engineering, architecture and urbanism
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
https://orcid.org/http://orcid.org/0000-0002-7830-5192
https://orcid.org/http://orcid.org/0000-0002-8327-6090
https://orcid.org/http://orcid.org/0000-0002-4334-0553
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.
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
https://orcid.org/http://orcid.org/0000-0002-7830-5192
https://orcid.org/http://orcid.org/0000-0002-8327-6090
https://orcid.org/http://orcid.org/0000-0002-4334-0553
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.
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
https://orcid.org/http://orcid.org/0000-0002-7830-5192
https://orcid.org/http://orcid.org/0000-0002-8327-6090
https://orcid.org/http://orcid.org/0000-0002-4334-0553
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.
Quantum Mechanically Informed Kinetic Monte Carlo Models for Hydrogen Diffusion in BCC-Iron
RILEM Bookseries
Jędrzejewska, Agnieszka (editor) / Kanavaris, Fragkoulis (editor) / Azenha, Miguel (editor) / Benboudjema, Farid (editor) / Schlicke, Dirk (editor) / Álvarez, Gonzalo (author) / Ridruejo, Alvaro (author) / Sánchez, Javier (author)
International RILEM Conference on Synergising expertise towards sustainability and robustness of CBMs and concrete structures ; 2023 ; Milos Island, Greece
2023-06-11
8 pages
Article/Chapter (Book)
Electronic Resource
English
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