| 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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Race, Christopher P.
University of Sheffield
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applicationscitations
- 2024Fractional densities and character of dislocations in different slip modes from powder diffraction patternscitations
- 2023Interaction of monoclinic ZrO2 grain boundaries with oxygen vacancies, Sn and Nb - implications for the corrosion of Zr alloy fuel cladding
- 2023Dislocation density transients and saturation in irradiated zirconiumcitations
- 2023Breakaway Growth Modeling of Zirconium under Irradiation: The Importance of the Formation of a-Loop Layerscitations
- 2022Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theorycitations
- 2022A novel method for radial hydride analysis in zirconium alloyscitations
- 2022Breakaway Growth Modeling of Zirconium under Irradiation: The Importance of the Formation of a-Loop Layerscitations
- 2021The Importance of Substrate Grain Orientation on Local Oxide Texture and Corrosion Performance in α-Zr Alloyscitations
- 2021The Importance of Substrate Grain Orientation on Local Oxide Texture and Corrosion Performance in α-Zr Alloyscitations
- 2021Synthesis of new M-layer solid-solution 312 MAX phases (Ta1−xTix)3AlC2 (x = 0.4, 0.62, 0.75, 0.91 or 0.95), and their corresponding MXenescitations
- 2020Modelling Hydrogen Embrittlement using Density Functional Theory: A theoretical approach to understanding environmentally assisted cracking in 7xxx series aluminium alloyscitations
- 2019Imaging three-dimensional elemental inhomogeneity in Pt–Ni nanoparticles using spectroscopic single particle reconstructioncitations
- 2019The effect of irradiation temperature on damage structures in proton-irradiated zirconium alloyscitations
- 2018The Effect of Iron on Dislocation Evolution in Model and Commercial Zirconium Alloyscitations
- 2018Advanced 3D characterisation of iodine induced stress corrosion cracks in zirconium alloyscitations
- 2017Investigating the thermal stability of irradiation-induced damage in a zirconium alloy with novel in situ techniquescitations
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article
Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory
Abstract
Materials modelling at the atomistic scale provides a useful way of investigating the widely debated fundamental mechanisms of hydrogen embrittlement in materials like aluminium alloys. Density functional theory based tensile tests of grain boundaries (GBs) can be used to understand the hydrogen enhanced decohesion mechanism (HEDE). The cohesive zone model was employed to understand intergranular fracture from energies obtained in electronic structure calculations at small separation increments during ab initio tensile tests of an aluminium ς11 GB supercell with variable coverages of H. The standard rigid grain shift (RGS) test and a quasistatic sequential test, which aims to be faster and more realistic than the RGS method, were implemented. Both methods demonstrated the effects of H on the cohesive strength of the interface. The sequential method showed discrete structural changes during decohesion, along with significant deformation in general compared to the standard rigid approach. H was found to considerably weaken the GB, where increasing H content led to enhanced embrittlement such that, for the highest coverages of H, GB strength was reduced to approximately 20% of the strength of a pure Al GB - it is proposed that these results simulate HEDE. The possibility of finding H coverages required to induce this effect in real alloy systems is discussed in context by using calculations of the heat of segregation of H.