| 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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Domain, Christophe
Red Española de Supercomputación
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (26/26 displayed)
- 2024Physical insight into interactions of interstitial loops and dislocation lines in austenitic high entropy alloys: atomic-scale modellingcitations
- 2024Structure and stability of small self-interstitials clusters in zirconiumcitations
- 2024Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloycitations
- 2024Collinear-spin machine learned interatomic potential for Fe 7 Cr 2 Ni alloycitations
- 2023Multi-Objective Optimization of the Nanocavities Diffusion in Irradiated Metalscitations
- 2023Multi-Objective Optimization of the Nanocavities Diffusion in Irradiated Metalscitations
- 2023Breakaway Growth Modeling of Zirconium under Irradiation: The Importance of the Formation of a-Loop Layerscitations
- 2023Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metalscitations
- 2022Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloyscitations
- 2022Breakaway Growth Modeling of Zirconium under Irradiation: The Importance of the Formation of a-Loop Layerscitations
- 2022Multi-objective optimization of the nanocavities diffusion in irradiated metalscitations
- 2022Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloycitations
- 2022Impact of the local microstructure fluctuations on radiation-induced segregation in dilute Fe-Ni and Ni-Ti model alloys: a combined modeling and experimental analysiscitations
- 2021Effect of Ni, Mo and Mn content on spinodal decomposition kinetics and G-phase precipitation of aged model cast austenitic stainless steels.citations
- 2021Modelling the primary damage in Fe and W: Influence of the short range interactions on the cascade properties: Part 1 – Energy transfercitations
- 2021Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – Part I: Pure Fecitations
- 2021Effect of Ni, Mo and Mn content on spinodal decomposition kinetics and G-phase precipitation of aged model cast austenitic stainless steelscitations
- 2021Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloyscitations
- 2020Influence of vacancy diffusional anisotropy: Understanding the growth of zirconium alloys under irradiation and their microstructure evolutioncitations
- 2020Thermodynamic modeling of G-phase and assessment of phase stabilities in reactor pressure vessel steels and cast duplex stainless steelscitations
- 2019Flexible thermoelectric device based on TiS2(HA)x n-type nanocomposite printed on papercitations
- 2018Organic thermoelectric devices based on a stable n-type nanocomposite printed on papercitations
- 2018Atomistic Modeling of Radiation Damage in Metallic Alloyscitations
- 2017Introducing $ab initio$ based neural networks for transition-rate prediction in kinetic Monte Carlo simulationscitations
- 2014Sintering of ferritic and austenitic nanopowders using Spark Plasma Sinteringcitations
- 2014Kinetics of secondary phase precipitation during spinodal decomposition in duplex stainless steels: A kinetic Monte Carlo model – Comparison with atom probe tomography experimentscitations
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.