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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
Modelling Hydrogen Embrittlement using Density Functional Theory: A theoretical approach to understanding environmentally assisted cracking in 7xxx series aluminium alloys
Abstract
<jats:p>The effects of H segregation to a Σ11 symmetric tilt Al grain boundary are investigated using atomistic simulations, as part of a wider study on cracking in 7xxx series alloys. Density functional theory based simulations of uniaxial straining of grain boundaries containing 11 different concentrations of H were performed under the cohesive zone fracture mechanics framework. The theoretical strength of grain boundaries is shown to be supressed by H segregation, and the cause of this is attributed to the prevention of the formation of Al ligaments across grain boundaries. Segregated concentrations of relevant alloying elements (Zn, Mg, and Cu) show minimal impact on the H embrittlement process investigated, namely H enhanced decohesion (HEDE). Further modelling, of H transport and grain boundary precipitates, is required to confirm the validity of the HEDE mechanism in the case of 7xxx alloys.</jats:p>