| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Paxton, Anthony Thomas
Imperial College London
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2020Ising-like models for stacking faults in a free electron metalcitations
- 2017Theoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in ironcitations
- 2017Hydrogen embrittlement II.citations
- 2013Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding modelcitations
- 2010Microscopic origin of channeled flow in lamellar titanium aluminidecitations
- 2005Stability of Sr adatom model structures for SrTiO3(001) surface reconstructionscitations
- 2005Theory of the near K-edge structure in electron energy loss spectroscopycitations
- 2004Bismuth embrittlement of copper is an atomic size effectcitations
- 2001Material effects on stress-induced defect generation in trenched silicon-on-insulator structurescitations
- 2000Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconiacitations
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article
Theoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in iron
Abstract
Hydrogen diffusion and trapping in ferrite is evaluated by quantum mechanically informed kinetic Monte Carlo simulations in defective microstructures. We find that the lattice diffusivity is attenuated by two to four orders of magnitude due to the presence of dislocations. We also find that pipe diffusivity is vanishingly small along screw dislocations and demonstrate that dislocations do not provide fast diffusion pathways for hydrogen as is sometimes supposed. We make contact between our simulations and the predictions of Oriani’s theory of “effective diffusivity”, and find that local equilibrium is maintained between lattice and traps sites. We also find that the predicted effective diffusivity is in agreement with our simulated results in cases where the distribution of traps is spatially homogeneous; in the trapping of hydrogen by dislocations where this condition is not met the Oriani effective diffusivity is in agreement with the simulations to within a factor of two.