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1. Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions

Author

Thomas Jourdan, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, and European Project: 633053,H2020,EURATOM-Adhoc-2014-20,EUROfusion(2014)

Subjects
Mechanics of Materials, Modeling and Simulation, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], General Materials Science, Condensed Matter Physics, Computer Science Applications
Abstract

Elastic interactions between point defects and sinks, such as dislocations and cavities, affect the diffusion of point defects and are responsible for some of the features observed in microstructures under irradiation. It is therefore necessary to include elastic interactions in kinetic simulations for a quantitative prediction of material properties. In this work a method is presented to accurately and efficiently evaluate the strain field in object kinetic Monte Carlo simulations. It can handle any strain field which is biharmonic, such as the one generated by a dislocation segment or a cavity in isotropic elasticity. A speed-up of several orders of magnitude is obtained compared to the direct summation over strain sources, so that simulations over experimental time scales can be performed within reasonable computation times. The case of a thin foil containing a high density of loops under irradiation is investigated. Loop growth rates are found to depend on the loop radius, as shown experimentally, but more complex effects due to the surrounding microstructure are also highlighted.

Published
2022
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2. Comparative study of deuterium retention in irradiated Eurofer and Fe–Cr from a new ion implantation materials facility

Author

Y. Martynova, I. Jepu, M.Yu. Lavrentiev, R. J. E. Smith, A. De Backer, Z. Kollo, Michaele Freisinger, Marie-France Barthe, A. C. Davies, Anna Widdowson, E. Meslin, A. Baron-Wiechec, J. Likonen, R. Watkins, E. Pender, J. Hess, A. Hollingsworth, K. Abraham, D R Mason, Kenichiro Mizohata, S. Davies, A. McShee, Kalle Heinola, I. S. Grech, UKAEA Culham Division, Culham Science Centre [Abingdon], Technion - Israel Institute of Technology [Haifa], Guangdong Technion, Israel Institute of Technology, National Institute for Lasers, Plasma, and Radiation Physics - INFLPR (ROMANIA), VTT Technical Research Centre of Finland (VTT), University of Helsinki, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Conditions Extrêmes et Matériaux : Haute Température et Irradiation (CEMHTI), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université d'Orléans (UO), Forschungszentrum Jülich GmbH | Centre de recherche de Juliers, Helmholtz-Gemeinschaft = Helmholtz Association, Department of Physics, Materials Physics, Helsingin yliopisto = Helsingfors universitet = University of Helsinki, and Université d'Orléans (UO)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
retention, Nuclear and High Energy Physics, Materials science, Hydrogen, chemistry.chemical_element, Tritium, 114 Physical sciences, 01 natural sciences, 7. Clean energy, 010305 fluids & plasmas, 0103 physical sciences, Nuclear fusion, iron-chromium, Neutron, 010306 general physics, deuterium, tritium, Radiochemistry, implanting, [CHIM.MATE]Chemical Sciences/Material chemistry, Fusion power, Condensed Matter Physics, Secondary ion mass spectrometry, Ion implantation, Deuterium, chemistry, Eurofer
Abstract

A new facility to study the interaction of hydrogen isotopes with nuclear fusion-relevant first wall materials, and their retention and release, has been produced. The new facility allows for implanting a range of gases into samples, including tritium. An accurate study of isotope effects, such as the isotopic exchange in damaged microstructure, has previously been difficult due to a background signal of light hydrogen. This new capability will allow virtually background free measurements using tritium and deuterium. The design and build of this facility are described and commissioning results are presented. Within the UKAEA-led tritium retention in controlled and evolving microstructure (TRiCEM) project, this facility is used for the comparative study of deuterium retention in self-ion irradiated Eurofer steel and Fe?Cr alloy. Self-ion bombardment with energies of 0.5 MeV is used to mimic the defects created by neutrons in fusion power plants and the created traps are then filled with deuterium in the new facility. Implanted samples are analysed using thermal desorption spectrometry (TDS), secondary ion mass spectrometry (SIMS), and transmission electron microscopy. Results on the total deuterium content as a function of time, TDS spectra and SIMS analysis are presented. A comparison of the results for Eurofer and Fe?Cr revealed several differences. While some of them may be due to experimental details like different time delays between exposure and analysis, others, such as deuterium retention as function of dose, might be genuine and require further studies.

Published
2019
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3. Influence of helium on the nucleation and growth of bubbles in silicon: a multiscale modelling study

Author

Thomas Jourdan, Marie-Laure David, Julien Dérès, Laurent Pizzagalli, Institut Pprime (PPRIME), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS), Physique des Défauts et de la Plasticité PDP (PDP), Département Physique et Mécanique des Matériaux (Département Physique et Mécanique des Matériaux), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Institut Pprime (PPRIME), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS), Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay

Subjects
Materials science, Acoustics and Ultrasonics, Silicon, business.industry, Nucleation, chemistry.chemical_element, 02 engineering and technology, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Molecular dynamics, Semiconductor, chemistry, Chemical physics, 0103 physical sciences, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Irradiation, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, 0210 nano-technology, business, ComputingMilieux_MISCELLANEOUS, Helium
Abstract

International audience

Published
2019
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4. Modeling the contribution of point defects to the Raman spectrum of crystalline materials

Author

Guido Roma, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay

Subjects
Materials science, Condensed matter physics, Crystalline materials, Ab initio, Boron carbide, Condensed Matter Physics, Crystallographic defect, Computer Science Applications, chemistry.chemical_compound, symbols.namesake, chemistry, Mechanics of Materials, Modeling and Simulation, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Silicon carbide, symbols, General Materials Science, Density functional theory, Raman spectroscopy
Abstract

International audience; Raman spectroscopy is a widely used tool for the characterization ofinsulating or semiconducting materials of various kinds. The Raman shift is relatedto vibrationals modes of the probed sample and, as such, can be related to theatomic scale structure of the materials. However, when Raman spectrometry is usedto probe materials featuring disorder, radiation damage or simply a large enoughconcentration of point defects, the relationship between the spectrum and the atomicstructure cannot be easily unraveled. In this paper we present a method to extendthe scale of the ab initio calculation of first order Raman spectra, based on DensityFunctional Perturbation Theory (DFPT), to cope with larger systems, in order tobe able to describe point defects in the limit of low concentration. The goal is toprovide a quantitative basis for the interpretation of experimental Raman spectra.The procedure consists in embedding force constants matrices, Born effective charges,and Raman tensor, calculated with DFPT for a supercell with a point defect, intoa corresponding perfect bulk matrix to simulate a larger system. After describingin detail the procedure, we present benchmark applications to three quite differentmaterials, containing defects of various kinds: silicon carbide with an intrinsic defect(a carbon antisite), boron carbide with helium impurities |also in combination withvacancies|, and caesium lead iodide with two different alloying impurities. Strengthsand limitations of the approach are discussed in the light of the three examples.

Published
2019
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5. Defect recovery and damage reduction in borosilicate glasses under double ion beam irradiation

Author

S. Bouffard, S. Peuget, Anamul H. Mir, Marcel Toulemonde, C. Jégou, P. Bulot, Sandrine Miro, CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Recovery effect, Materials science, [PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th], Borosilicate glass, Radiochemistry, General Physics and Astronomy, Radioactive waste, Alpha particle, [PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex], Ion, Radiation damage, Particle, Irradiation, ComputingMilieux_MISCELLANEOUS
Abstract

A sodium borosilicate glass was irradiated sequentially and simultaneously with alpha particles and gold ions. Alpha particles induced partial recovery of the network damage and mechanical properties in the gold pre-irradiated glass, while no such recovery effect was observed during gold irradiation of the alpha pre-irradiated glass. The damage capacity of the gold ions was significantly reduced during simultaneous irradiation with alpha particles and gold ions. These results highlight that the irradiation sequence of the ions plays an important role in controlling the final damage level; and if properly employed, irradiation can be employed to induce defect recovery. Such results are of paramount importance to understand the radiation damage in nuclear reactor components and in nuclear waste glass matrices which are subjected to multiple particle irradiations.

Published
2015
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6. Magnetism: the driving force of order in CoPt, a first-principles study

Author

Bernard Legrand, Sondes Karoui, François Ducastelle, Hakim Amara, Laboratoire d'étude des microstructures [Châtillon] (LEM - ONERA - CNRS), Centre National de la Recherche Scientifique (CNRS)-ONERA, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, and ONERA-Centre National de la Recherche Scientifique (CNRS)

Subjects
Materials science, Magnetism, Alloy, FOS: Physical sciences, 02 engineering and technology, engineering.material, 01 natural sciences, 71.15.Nc,71.20.Be,75.50.Cc,61.66Dk, Condensed Matter::Materials Science, Paramagnetism, Tetragonal crystal system, Ab initio quantum chemistry methods, 0103 physical sciences, General Materials Science, 010306 general physics, Condensed Matter - Materials Science, Condensed matter physics, Materials Science (cond-mat.mtrl-sci), 021001 nanoscience & nanotechnology, Condensed Matter Physics, Magnetic anisotropy, Order (biology), Ferromagnetism, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], engineering, 0210 nano-technology
Abstract

CoPt or FePt equiatomic alloys order according to the tetragonal L10 structure which favors their strong magnetic anisotropy. Conversely magnetism can influence chemical ordering. We present here {\it ab initio} calculations of the stability of the L10 and L12 structures of Co-Pt alloys in their paramagnetic and ferromagnetic states. They show that magnetism strongly reinforces the ordering tendencies in this system. A simple tight-binding analysis allows us to account for this behavior in terms of some pertinent parameters.

Published
2013
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