Atomistic investigation of the thermophysical properties of metallic nuclear fuel UMo
Uranium – molybdenum alloys UMo present excellent thermal properties and a good uranium density. For those reasons, they are considered as nuclear fuel candidates for research reactors. It is therefore crucial for the CEA to deploy new computational methodologies in order to investigate the evolution of their thermo-physical properties under irradiation conditions.
This project is centered on the application of atomistic methods in order to investigate the stability and diffusion of intra-granular xenon clusters within the metallic nuclear fuel UMo.
The first step of your work will involve continuing the development of atomic-scale computational models for UMo, as initiated within the host laboratory. These models use machine learning methods to develop interatomic potentials and will be validated by comparison with existing experimental data for this material. They will then be used to assess the temperature-dependent evolution and the impact of defect accumulation (both point and extended defects) on several thermophysical properties critical to fuel modeling, such as elastic properties, density, thermal expansion, as well as thermal properties like specific heat and thermal conductivity. In collaboration with other researchers in the department, you will format these results for integration into the Scientific Computing Tools used to simulate the behavior of nuclear fuels.
In a second phase, you will be responsible for extending the validity of your models to account for the formation of fission gases such as xenon within UMo single crystals. This will enable you to simulate the stability of xenon clusters in UMo crystals. These calculations, performed using classical molecular dynamics methods, will be systematically compared with experimental observations obtained via transmission electron microscopy.
The results obtained during the various stages of this project will be completely innovative and will be the subject of scientific publications as well as presentations at international scientific conferences. Besides, this work will enable you to complement your training by acquiring skills applicable to many areas of materials science, including ab initio calculations, machine learning-based interatomic potential fitting, classical molecular dynamics, use of CEA supercomputers, and key concepts in statistical physics and condensed matter physics—fields in which the supervising team members are recognized experts.
You will join the Fuel Behavior Modeling Laboratory at the Research Institute for Nuclear Systems for Low-Carbon Energy Production (IRESNE, CEA Cadarache), a dynamic research team where you will have regular opportunities to interact with fellow PhD students and researchers. This environment also provides extensive opportunities for national and international collaboration, including with:
• Developers and users of the MAIA fuel performance code (dedicated to research reactor fuel studies),
• Experimental researchers from the Nuclear Fuel Studies Department,
• Teams from other CEA centers (Saclay, CEA/DAM),
• International partners.
This rich and multidisciplinary context will enable you to fully engage with the scientific community focused on nuclear materials science.
[1] Dubois, E. T., Tranchida, J., Bouchet, J., & Maillet, J. B. (2024). Atomistic simulations of nuclear fuel UO2 with machine learning interatomic potentials. Physical Review Materials, 8(2), 025402.
[2] Chaney, D., Castellano, A., Bosak, A., Bouchet, J., Bottin, F., Dorado, B., ... & Lander, G. H. (2021). Tuneable correlated disorder in alloys. Physical Review Materials, 5(3), 035004.
Blended positive electrodes in solid-state batteries: Effect of the electrode fabrication process on electrochemistry
The development of cost-effective, high-energy-density solid-state batteries (SSBs) is essential for the large-scale adoption of next-generation energy storage technologies. Among various cathode candidates, LiFePO4 (LFP) and LiFe1??Mn?PO4 (LFMP) offer safety and cost advantages but suffer from low working voltages and limited kinetics compared to Ni-rich layered oxides such as LiNi0.85Mn0.05Co0.1O2 (NMC85). To balance energy density, rate capability, and stability, this PhD project aims to develop blended cathodes combining LFMP and NMC85 in optimized ratios for solid-state configurations employing sulfide electrolytes (Li6PS5Cl). We will investigate how fabrication methods- including slurry-based electrode processing and binder-solvent optimization- affect the electrochemical and structural performance. In-depth operando and in situ characterizations (XRD, Raman, and NMR) will be conducted to elucidate lithium diffusion, phase transition mechanisms, and redox behavior within the blended systems. Electrochemical impedance spectroscopy (EIS) and titration methods will quantify lithium kinetics across various states of charge. By correlating processing conditions, microstructure, and electrochemical behavior, this research seeks to identify optimal cathode compositions and manufacturing strategies for scalable, high-performance SSBs. Ultimately, the project aims to deliver a comprehensive understanding of structure–property relationships in blended cathodes, paving the way for practical solid-state battery technologies with enhanced safety, stability, and cost efficiency.
Micromechanical Modeling of the Behavior of Polycristals with Imperfect Interfaces: Application to Irradiated UO2 Fuel
This thesis aims to analyze the thermomechanical properties of UO2 fuel used in pressurized water reactors (PWRs), accounting for the effects of microscopic defects. It focuses particularly on intergranular decohesion phenomena observed at various stages of fuel evolution, notably prior to crack initiation and propagation. The objective of this thesis is to clarify the impact of decohesion on both the local and effective properties of UO2 during irradiation. To this end, intergranular decohesion is modeled at the local scale by means of imperfect interface models, which ensure traction continuity while allowing for a displacement jump at grain boundaries. This modeling approach enables the development of homogenization models incorporating innovative theoretical and numerical advances, capable of capturing the behavior of the fuel at very high temperatures, under off-normal and accidental conditions. This work will be conducted at CEA Cadarache,in the Institute for Research on Nuclear Systems for Low-Carbon Energy Production (IRESNE), in close collaboration with national and international research teams. The tools developed will contribute to improving our understanding of the fuel's properties and to enhancing the accuracy and reliability of existing models, particularly those implemented in the PLEIADES simulation platform developed by the CEA in collaboration with French nuclear industry partners.
TRANSIENT LIQUID PHASE SINTERING OF UOX AND MOX FUEL PELLETS
The subject is related to the manufacture of UOX and MOX fuels. The main objective is to identify dopant pairs that allow the formation of a transient liquid phase during the fuel sintering step. For this, phase diagram calculations using the CALPHAD method will have to be carried out, also taking into account the requirements related to the irradiation phase once the fuel is loaded into the reactor. The most promising pairs will then be evaluated in the context of the manufacture of a UOX fuel and a MOX fuel. The experiments to be carried out will essentially be: the preparation of a powdery material, the shaping by pressing of this material in the form of cylinders representative of fuel pellets and the study of the high-temperature sintering of these UOX and MOX formulation cylinders. After sintering, a very important step will be the characterization at the macroscopic and microscopic scales of these pellets. The first year of the thesis will take place at the CEA center in Cadarache. The next two will take place at the CEA site in Marcoule. The first year of the PhD will take place at the CEA Cadarache center within the ICPE Uranium Fuel Laboratory. The following two years will be spent at the INB Atalante facility on the CEA Marcoule site. The candidate will work in two facilities unique in Europe and will be able to develop experience working in a nuclear environment with a highly innovative approach that will lead to the publication of original scientific results.
Nuclear fuel fragmentation under thermal gradient of fuel during laser heating: correlation, numerical simulation and and adaptation of the experimental setup.
The aim of this thesis is to simulate the cracking of nuclear fuel, which consists of a brittle ceramic material, uranium dioxide, during laser heating experiments. The objective is to compare the numerical results with experimental data through image correlation. This comparison will make it possible to optimize the experimental setup, improve the quality of the experimental results, and move toward a quantitative validation of the gradient damage models used in the simulations.
The starting point of this work is a campaign of uranium dioxide pellet fragmentation by laser heating, carried out as part of the PhD of Hugo Fuentes [1] in one of the experimental laboratories of the Institute for Research on Nuclear Energy Systems for Low-Carbon Energy Production (IRESNE) at CEA Cadarache (DEC/SA3E/LAMIR). This heating technique reproduces temperature gradients representative of reactor conditions. For each test, films showing the evolution of cracks and surface temperature changes in the pellet are available.
These films will be analyzed by digital image correlation (DIC) [3] using an in-house software tool to determine optimal boundary conditions for the numerical simulations and extract relevant data for model validation. The experiments will then be modeled using gradient damage models developed in the PhD theses of David Siedel and Pedro Nava Soto [2]. Based on the results obtained, the PhD candidate will be able to optimize and/or adapt the setup to study other operating conditions and conduct a new experimental campaign.
The PhD student will work in close collaboration between a simulation laboratory and an experimental laboratory within the IRESNE Institute at CEA Cadarache. The proposed work is open-ended and may be promoted through participation in national or international conferences and the publication of scientific articles in high-impact journals.
References
[1] Fuentes, Hugo, Doualle, Thomas, Colin, Christian, Socié, Adrien, Helfer, Thomas, Gallais, Laurent, and Lebon, Frédéric. Numerical and experimental simulation of nuclear fuel fragmentation via laser heating of ceramics. In: Proceedings of Top Fuel 2024, Grenoble, 29 September 2024.
[2] Nava Soto, Pedro, Fandeur, Olivier, Siedel, David, Helfer, Thomas, and Besson, Jacques. Description of thermal shocks using micromorphic damage gradient models. European Solid Mechanics Conference, Lyon, 2025.
[3] Castelier Etienne, Rohmer E., Martin E., Humez B. Utilisation de la dimension temporelle pour ameliorer la
correlation d'images. 20 eme Congres Francais de Mecanique, 2011.
Chemical and mechanical properties of N-A-S-H aluminosilicates of geopolymer
Management of low- and medium-level nuclear waste relies primarily on cements, but their limitations with regard to certain types of waste (reactive metals, oil) require the exploration of new, more effective materials. Geopolymers, particularly those composed of hydrated sodium aluminosilicates (Na2O–Al2O3–SiO2–H2O, or N–A–S–H), appear to be a promising alternative thanks to their chemical compatibility with certain types of waste.
However, despite the growing interest in geopolymers, scientific obstacles remain: 1) The available thermodynamic data on N-A-S-H is still incomplete, making it difficult to predict their long-term stability via modeling, 2) The role of their atomic structure in regard to their reactivity remains unclear, and 3) The links between chemical composition (in terms of Si/Al ratio) and mechanical properties are not established, limiting the representativeness of the models created.
By combining experimentation and modeling in order to link atomic structure and properties, this thesis aims to obtain robust and novel data on the chemical and mechanical properties of N-A-S-H. The thesis is organized around three major objectives: 1) determining the impact of N-A-S-H composition on dissolution and establishing thermodynamic solubility constants, 2) characterizing their atomic structure (aluminols, silanols, and hydrated environments) using advanced NMR spectroscopy, and 3) linking their mechanical properties, measured by nanoindentation, to their structure and composition using molecular dynamics modeling.
Surface technologies for enhanced superconducting Qubits lifetimes
Materials imperfections in superconducting quantum circuits—in particular, two-level-system (TLS) defects—are a major source of decoherence, ultimately limiting the performance of qubits. Thus, identifying the microscopic origin of possible TLS defects in these devices and developing strategies to eliminate them is key to superconducting qubit performance improvement. This project proposes an original approach that combines the passivation of the superconductor’s surface with films deposited by Atomic Layer Deposition (ALD), which inherently have lower densities of TLS defects, and thermal treatments designed to dissolve the initially present native oxides. These passivating layers will be tested on 3D Nb resonators than implemented in 2D resonators and Qubits and tested to measure their coherence time. The project will also perform systematic material studies with complementary characterization techniques in order to correlate improvements in qubit performances with the chemical and crystalline alteration of the surface.
Numerical modelling of large ductile crack progagation and assessment of margins comparing to engineering approach
Predicting failure modes in metal structures is an essential step in analyzing the performance of industrial components where mechanical elements are subjected to significant stress (e.g., nuclear power plant components, pipelines, aircraft structural elements, etc.). To perform such analyses, it is essential to correctly simulate the behavior of a defect in ductile conditions, i.e., in the presence of significant plastic deformation before and during propagation.
Predictive numerical simulation of ductile tearing remains an open scientific and technical issue despite significant progress made in recent years. The so-called local approach to fracture, notably the Gurson model (and its modified version GTN), is widely used to model ductile tearing. However, its use has limitations: significant computation time, simulation stoppage due to the presence of completely damaged elements in the model, and non-convergence of the result when the mesh size is reduced.
The aim of this thesis is to develop the ductile tear simulation model used at LISN so that it can be applied to large crack propagation on complex structures. It also aims to compare the results obtained with engineering methods that are simpler to implement.
Thermal Barrier Coatings with enhanced mechanical properties performed by plasma spraying
Increasing the performance of aircraft gas turbines requires improvements in the materials used in the combustion chamber and on the parts at the outlet of the chamber. Widely used in the aerospace industry, plasma spraying enables the application of low-conductivity ceramic coatings that provide a thermal barrier protection for metal parts. The mechanical stress observed require coatings that are increasingly resistant in mechanical terms. As a result, the thesis will focus on developing plasma-sprayed thermal barrier coatings with increased mechanical strength while maintaining good thermal insulation compared to the state of the art yttria stabilized zirconia thermal barrier coating currently used in gas turbine engines. For example, particular attention will be paid to toughness, which is the ability of a material to resist fracture in the presence of a crack. Factors that can influence toughness include composition, microstructure, and the addition of reinforcements. The use of original solutions, such as bio-inspired ones, is also a possibility.
Scaling Up Dislocation Dynamics Simulations for the Study of Nuclear Material Aging
Materials used in nuclear energy production systems are subjected to mechanical, thermal, and irradiation condition, leading to a progressive evolution of their mechanical properties. Understanding and modeling the underlying physical mechanisms involved is a significant challenge.
Dislocation Dynamics simulation aims to understand the behavior of the material at the crystal scale by explicitly simulating the interactions between dislocations, microstructure, and crystal defects induced by irradiation. The CEA, CNRS, and INRIA have been developing the NUMODIS calculation code for this purpose since 2007 (Etcheverry 2015, Blanchard 2017, Durocher 2018).
More specific work on zirconium alloys (Drouet 2014, Gaumé 2017, Noirot 2025) has allowed the validation and enhancement of NUMODIS's ability to handle these individual physical mechanisms by directly comparing them with experiments, through in situ tensile tests under a transmission electron microscope. However, these studies are limited by the current inability of the NUMODIS code to handle a sufficiently high and representative number of defects, and thus to obtain the mechanical behavior of the grain (~10 microns).
The objective of the proposed work is to implement new algorithms to extend the functionalities of the code, propose and test new numerical algorithms, parallelize certain parts still processed sequentially, and ultimately demonstrate the code's ability to simulate the deformation channeling mechanism in an irradiated zirconium grain.
The work will focus primarily on algorithms for calculating velocities, junction formation, and time integration, requiring both mastery of dislocation physics and the corresponding numerical methods. Algorithms for integration recently proposed by Stanford University and LLNL will be implemented and tested for this purpose.
Significant work will also be devoted to adapting the current code (hybrid MPI-OpenMP parallelism) to new computing machines that favor GPU processors, through the adoption of the Kokkos programming model.
Building on both previous experimental and numerical work, this study will conclude with the demonstration of NUMODIS's ability to simulate the channeling mechanism in an irradiated zirconium grain and to identify or even model the main physical and mechanical parameters involved.
At the interface between several fields, the candidate must have a good foundation in physics and/or mechanics, while being comfortable with programming and numerical analysis.
References:
1. Etcheverry Arnaud, Simulation de la dynamique des dislocations à très grande échelle, Université Bordeaux I (2015).
2. Blanchard, Pierre, Algorithmes hiérarchiques rapides pour l’approximation de rang faible des matrices, applications à la physique des matériaux, la géostatistique et l’analyse de données, Université Bordeaux I (2017).
3. Durocher, Arnaud, Simulations massives de dynamique des dislocations : fiabilité et performances sur architectures parallèles et distribuées (2018).
4. Drouet, Julie, Étude expérimentale et modélisation numérique du comportement plastique
des alliages de zirconium sous et après irradiation (2014).
5. Gaumé, Marine, Étude des mécanismes de déformation des alliages de zirconium
après et sous irradiation (2017).
6. Noirot, Pascal, Etude expérimentale et simulation numérique, à l'échelle nanométrique et en temps réel, des mécanismes de déformation des alliages de zirconium après irradiation (2025).