| 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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Olsson, Pär
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (19/19 displayed)
- 2024Revealing the role of oxygen on the defect evolution of electron-irradiated tungsten: A combined experimental and simulation studycitations
- 2023Micromechanical modeling of single crystal and polycrystalline UO2 at elevated temperaturescitations
- 2023Micromechanical modeling of single crystal and polycrystalline UO 2 at elevated temperaturescitations
- 2023Interstitial hydrogen diffusion in M7C3 (M = Cr, Mn, Fe)citations
- 2022A combined experimental and theoretical study of small and large vacancy clusters in tungstencitations
- 2022Cu precipitation in electron-irradiated iron alloys for spent-fuel canisterscitations
- 2022Hard and soft materials: putting consistent van der Waals density functionals to workcitations
- 2021Coated UN microspheres embedded in UO2 matrix as an innovative advanced technology fuel: Early progress
- 2021Modelling the primary damage in Fe and W: Influence of the short range interactions on the cascade properties: Part 1 – Energy transfercitations
- 2021Theoretical and Experimental Aspects of Current and Future Research on NbO2 Thin Film Devicescitations
- 2021Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloyscitations
- 2017Introducing $ab initio$ based neural networks for transition-rate prediction in kinetic Monte Carlo simulationscitations
- 2017Assessment of fracture energy of polyethylene
- 2016Investigation of microstructure evolution during self-annealing in thin Cu films by combining mesoscale level set and ab initio modelingcitations
- 2015Assessment of the dislocation bias in fcc metals and extrapolation to austenitic steelscitations
- 2015Stability and mobility of small vacancy-solute complexes in Fe-MnNi and dilute Fe-X alloys : A kinetic Monte Carlo studycitations
- 2009Semi-empirical atomistic study of point defect properties in BCC transition metalscitations
- 2009Atomistic studies of nano-structural mechanical behavior and point defects
- 2005Modelling of Formation and Evolution of Defects and Precipitates in Fe-Cr Alloys of Reactor Relevance
Places of action
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article
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
Abstract
Point defects inbody-centred cubic Fe,Crand concentrated random magnetic Fe-Cr areinvestigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic bcc Cr is 5% smaller than the volume of a host Cr atom. In an alloy, elastic dipole P and relaxation volume Ω tensors of vacancies and self-interstitial atom (SIA) defects exhibit large fluctuations, with vacancies having negative and SIA large positive relaxation volumes. Dipole tensors of vacancies are nearly isotropic across the entire alloy composition range, with diagonal elements Pii decreasing as a function of Cr content. Fe-Fe and Fe-Cr SIA dumbbells are more anisotropic than Cr-Cr dumbbells. We find that fluctuations of elastic dipole tensors of SIA defects are primarily associated with the variable crystallographic orientations of the dumbbells. Statistical properties of tensors P and Ω are analysed using their principal invariants, suggesting that point defects differ significantly in alloys containing below and above 10% at. Cr. The von Mises stresses caused by dumbbells are notably larger than those caused by vacancies. The relaxation volume of a vacancy depends sensitively on whether it occupies a Fe or a Cr lattice site. A correlation between elastic relaxation volumes and magnetic moments of defects found in this study suggests that magnetism is a significant factor influencing elastic fields of defects in Fe-Cr alloys.