Multiscale dynamics of a slender structure with frictional singularities: application to a fuel assembly
The dynamic modeling of complex structures may require to take into account phenomena occurring at very different scales. However, a full refined modeling of this type of structure generally leads to prohibitive calculation costs. Multiscale modeling then presents an alternative solution to this problem, taking into account each phenomenon at the most appropriate scale.
We are interested here in slender structures subjected to mechanical stresses with frictional contacts between the structure and the retaining elements. The behavior of slender structures is in general represented by beam models, but accurately taking into account all the local contact/friction requires massive 3D models.
The originality of the work proposed here is to build an efficient multiscale and multimodel approach between beam and massive models which makes it possible to locally take into account the friction contact of slender structures. We are therefore moving towards the use of local multigrid (or multilevel) methods which naturally allow a non-intrusive multiscale coupling. The accuracy of these methods depends on the choice of transfer operators between scales, which must be carefully defined. It will also be necessary to take into account the incompatibility of the meshes supporting the models on the various relevant scales. Hence, the final model will consist in an enriched beam model taking into account local contact phenomena.
The developed model will be compared with experimental results obtained during test campaigns already carried out, and with reference numerical solutions, of increasing complexity, intended to finely validate the relevance of the proposed multiscale approach.
The strong potential of the targeted multiscale approaches, applied in this subject to the nuclear field, could be exploited by the candidate for other industrial issues such as those of aeronautics or the automotive industry.
This thesis will take place within the framework of the joint MISTRAL laboratory between the CEA and the LMA (Laboratoire de Mécanique et d’Acoustique) in Marseille. The PhD student will carry out the major part of his thesis within the CEA (IRESNE institut, Cadarache) in teams specialized in numerical methods and dynamic modeling of complex structures. The doctoral student will travel regularly to Marseille to discuss with the university supervisors.
From angstroms to microns: a nuclear fuel microstructure evolution model whose parameters are calculated at the atomic scale
Controlling the behavior of fission gases in nuclear fuel (uranium oxide) is an important industrial issue, as fission gas release or precipitation limit the use of fuels at extended burn-ups. The gas behavior is strongly influenced by the material’s microstructure evolution due to the aggregation of irradiation-induced defects (gas bubbles, dislocation loops and lines). Cluster dynamics (CD) (a kind of rate theory model) is relevant for modelling the nucleation/growth of the defect clusters, there gas content and the gas release. The current model has been parameterized following a multiscale approach, based on atomistic calculations (ab initio or empirical potentials). This model has been successfully applied to annealing experiments of UO2 samples implanted with rare gas atoms and has emphasized the impact of the irradiation damage on gas release. The aim of this PhD thesis is now to improve the model, particularly the damage parameterization, and to extend its validation domain through in depth comparison of simulation with a large set of recently obtained experimental results, such as gas release measurement by annealing of sample implanted in ion beam accelerator, bubble and loop observation by transmission electrons microscopy, and positron annihilation spectroscopy. This global analysis will finally yield an improved parameterization of the CD model.
The research subject combines a “theoretical” dimension (improving the model) with an “experimental” one (interpreting existing experiments or designing some new ones). The variety of techniques will introduce the candidate into the experimental world and thus broaden his scientific skills. The candidate will also have to manage collaborations for the experiments analysis, for the model development and for the specification of additional atomistic calculations. He will be at the interface of atomistic techniques, large-scale simulation and various experimental techniques. Therefore, he will develop a broad view of irradiation effects in materials and of multi-scale modelling in solids in general.
This project is an opportunity to contribute to the overall development of numerical physics applied to multi-scale modeling of materials, occupying a pivotal position and adopting a global viewpoint. This will allow experiencing oneself the way computed fundamental microscopic data finally helps solving complex practical issues.
Further readings:
Skorek et al. (2012). Modelling Fission Gas Bubble Distribution in UO2. Defect and Diffusion Forum, 323–325, 209.
Bertolus et al. (2015). Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation. Journal of Nuclear Materials, 462, 475–495.
Assisted generation of complex computational kernels in solid mechanics
The behavior laws used in numerical simulations describe the physical characteristics of simulated materials. As our understanding of these materials evolves, the complexity of these laws increases. Integrating these laws is a critical step for the performance and robustness of scientific computations. Therefore, this step can lead to intrusive and complex developments in the code.
Many digital platforms, such as FEniCS, FireDrake, FreeFEM, and Comsol, offer Just-In-Time (JIT) code generation techniques to handle various physics. This JIT approach significantly reduces the time required to implement new simulations, providing great versatility to the user. Additionally, it allows for optimization specific to the cases being treated and facilitates porting to various architectures (CPU or GPU). Finally, this approach hides implementation details; any changes in these details are invisible to the user and absorbed by the code generation layer.
However, these techniques are generally limited to the assembly steps of the linear systems to be solved and do not include the crucial step of integrating behavior laws.
Inspired by the successful experience of the open-source project mgis.fenics [1], this thesis aims to develop a Just-In-Time code generation solution dedicated to the next-generation structural mechanics code Manta [2], developed by CEA. The objective is to enable strong coupling with behavior laws generated by MFront [3], thereby improving the flexibility, performance, and robustness of numerical simulations.
The doctoral student will benefit from guidance from the developers of MFront and Manta (CEA), as well as the developers of the A-Set code (a collaboration between Mines-Paris Tech, Onera, and Safran). This collaboration within a multidisciplinary team will provide a stimulating and enriching environment for the candidate.
Furthermore, the thesis work will be enhanced by the opportunity to participate in conferences and publish articles in peer-reviewed scientific journals, offering national and international visibility to the thesis results.
The PhD will take place at CEA Cadarache, in south-eastern France, in the Nuclear Fuel Studies Department of the IRESNE Institute [4]. The host laboratory is the LMPC, whose role is to contribute to the development of the physical components of the PLEIADES digital platform [5], co-developed by CEA and EDF.
[1] https://thelfer.github.io/mgis/web/mgis_fenics.html
[2] MANTA : un code HPC généraliste pour la simulation de problèmes complexes en mécanique. https://hal.science/hal-03688160
[3] https://thelfer.github.io/tfel/web/index.html
[4] https://www.cea.fr/energies/iresne/Pages/Accueil.aspx
[5] PLEIADES: A numerical framework dedicated to the multiphysics and multiscale nuclear fuel behavior simulation https://www.sciencedirect.com/science/article/pii/S0306454924002408
Optimizing the estimation of the mass of the nuclear material by advanced statistical methods
In order to comply with safety and security standards for nuclear waste storage and non-proliferation treaties, producers of waste containing uranium or plutonium often need to measure the amount of nuclear materials in their radioactive waste. The radiological characterization of nuclear materials by passive and active neutron measurement is one of the historical research activities of the Nuclear Measurement Laboratory (LMN) of the CEA/IRESNE Institute.
Proportional counters filled with 3He or covered with boron are the reference detectors used for these techniques, which are reference tools for measuring plutonium or uranium. In passive measurement, neutron coincidence makes it possible to discriminate spontaneous fission events associated in particular with 240Pu from neutrons resulting from (a, n) reactions. In active measurement, the active neutron interrogation technique (DDT) provides information on the amount of fissile isotopes inside a waste package.
In order to reduce the sensitivity of neutron measurement techniques to matrix attenuation and contaminant localization effects, one of the objectives of the thesis is to study the coupling of different types of measurements, such as channel-by-channel measurement, emission tomography or high-energy X-ray radiography, within a framework of advanced statistical methods. The thesis also aims to evaluate the contribution of advanced statistical methods, such as regression algorithms, Bayesian approaches (among which the Gaussian process), and neural networks, to reduce the uncertainty associated with the plutonium mass.
Particular attention will be paid to the treatment of heterogeneities in the matrix and the distribution of the radioactive contaminant. The influence of these heterogeneities can be particularly difficult to quantify, requiring not only the use of advanced statistical methods, but also an in-depth experimental study using the SYMETRIC neutron measurement station of the CEA/IRESNE Institute.
The thesis work will be carried out at the CEA site of Cadarache Nuclear Measurement Laboratory, which is a professional laboratory, expert in non-destructive methods of radiological, elementary and physical characterization of objects whether radioactive or not. It is equipped with leading technological platforms, located in the TOTEM facility (neutron and gamma measurements) and the INB Chicade (SYMETRIC platforms for neutron measurement and CINPHONIE for high-energy RX imaging). Finally, the doctoral student will work in a collaborative environment where the different teams interact closely with each other.
Simplified modelling of calcination in a rotating tube
As part of the reprocessing of uranium oxide spent fuel, the final high-level liquid waste is packaged in glass using a two-stage process, calcination followed by vitrification. Calcination gradually transforms the liquid waste into a dry residue, which is mixed with preformed glass in a melting furnace. The calciner consists of a rotating tube heated by a resistance furnace. The calcined solutions consist of nitric acid and compounds in their nitrate form or insolubles in the form of metal alloys. In order to improve control of the calciner, it is proposed to model it.
The modelling will consist of creating and then coupling three models:
- A thermodynamic model to represent the transformations undergone by the material. This part will almost certainly involve ATD and ATG measurements, coupled with a design of experiments type approach (1st year).
- A material flow model. The literature already contains very simplified principles for representing the flow in a rotating tube calciner, but we will have to be innovative, in particular by defining tests to characterise the flow of the material during the calcination process (2nd year).
A thermal model that will take into account exchanges between the furnace and the calciner tube as well as exchanges between the material and the tube. The exchange coefficients will have to be characterised (1st year).
Combining these three models (3rd year) will give rise to an initial simplified calcination model. This model will be used to help control the calcination stage and also to train operators to control this apparatus.
You will be working in the LDPV, a multidisciplinary team (process, chemistry, fluid mechanics, modelling, mechanics, induction) comprising 16 engineers and technicians. A team with 30 years' experience in vitrification processes, recognised both nationally and internationally.
Development of thin film negative electrodes for Li-free all-solid-state batteries
The aim of this work is to develop 'Li-free' negative electrodes for new generations of high energy density all-solid-state lithium batteries. The function of this type of electrode is to provide a significant gain in energy density in the battery, to facilitate its manufacture by eliminating the need to handle lithium metal and, most importantly, to enable the formation of a homogeneous, dendrite-free lithium film when the battery is charged.
These electrodes will be based on the functionalisation of a metal collector with thin-film materials comprising at least one lithiophilic material (typically a compound that can be alloyed with lithium) and an inorganic ionic conductor. These electrodes are prepared by physical vacuum deposition processes such as sputtering or thermal evaporation. It will therefore be necessary to study the influence of the composition and structure of the lithiophilic layer on the nucleation and growth mechanism of the lithium film and on the evolution of the electrode during charge/discharge cycles. The role of chemical/mechanical interactions with the ionic conducting layer will also be investigated.
This work, which is part of a national CEA/CNRS joint project, will be carried out at the CEA Tech site in Pessac, which has a full range of vacuum deposition and thin film characterisation equipment, in close collaboration with ICMCB CNRS in Bordeaux. It will benefit from the many characterisation resources (confocal optical microscopy, SEM/cryo FIB, ToF-SIMS, SS-NMR, µ-XRD, AFM,...) available in the various partner laboratories involved in the project.
New silicon-based alloys and composites for all-solid-state batteries: from combinatorial synthesis by magnetron sputtering to mechanosynthesis
All-solid state lithium-ion batteries using sulphide-based electrolytes are among the most studied at present in order to improve energy density, safety and fast charging. Although lithium metal was initially the preferred choice for the anode, the difficulties encountered in its implementation and the performance achieved suggest that alternatives should be proposed. Silicon offers an interesting compromise in terms of energy density and lifetime. However, it is necessary to look at anode materials developed for all-solid state batteries. To this end, we propose to collaborate with CEA Tech Nouvelle-Aquitaine, which has set up a combinatorial synthesis methodology using magnetron sputtering, in order to accelerate the identification of new compositions of silicon-based materials. Libraries of materials with compositions gradient in thin films will be prepared at CEA Tech Nouvelle-Aquitaine and then studied at CEA Grenoble. The most promising compositions will then be prepared by mechanosynthesis and characterised at CEA Grenoble. Significant work will be carried out on milling processes in order to optimise particle size and homogeneity, as well as structure and microstructure. Attention will also be paid to integration in all-solid state cells, drawing on the laboratory's expertise.
Design and reliability of modular architecture for reconfigurable and repairable PV panels
The integration of photovoltaic modules has become a challenge for adaptation to climate change, notably with the installation of specific PV modules in urban spaces, on vehicles or on agricultural farms. These modules are required to operate in more complex situations presenting high temporal variability and changing exposure to the sun. The scientific challenges of the project are to determine the conditions needed for optimizing the performance of PV modules regarding these external disturbances by the study of reconfigurable electrical module architectures. A reliability model will be developed to integrate the impact of the system architecture, in order to guarantee an improved level of reliability. In-depth work will be carried out on the entire PV module, from cell technologies to the final electrical characteristics requested, including electrical switching technologies. In a second phase, we will develop a design methodology in conjunction with a precise state of the art of available power switching technologies. The method will be applied to a use case responding primarily to the problem of shading and/or localised failure of the PV module. Finally, the proposed architectures will be evaluated by life cycle analysis. The designs authorizing maintenance or replacement of certain elements will be detailed and compared to the performance of usual modules.
Understanding the fundamental properties of PrOx based oxygen electrodes through ab-initio and electrochemical modelling for solid oxide cells application
Solid Oxide Cells (SOCs) are reversible and efficient energy-conversion systems for the production of electricity and green hydrogen. Nowadays, they are considered as one of the key technological solutions for the transition to a renewable energy market. A SOC consists of a dense electrolyte sandwiched between two porous electrodes. To date, the large-scale commercialization of SOCs still requires the improvement of both their performances and lifetime. In this context, the main limitations in terms of efficiency and degradation of SOCs have been attributed to the conventional oxygen electrode in La0.6Sr0.4Co0.2Fe0.8O3. To overcome this issue, it has recently been proposed to replace this material with an alternative electrode based on PrOx. Indeed, this material has a high electro-catalytic activity for the oxygen reduction and good transport properties. The performance of cells incorporating this new electrode is promising and might enable to reach the targets required for large-scale industrialization (i.e. -1.5A/cm2 at 1.3V at 750°C and a degradation rate of 0.5%/kh). However, it has been shown that PrOx undergoes phase transitions depending on the cell operating conditions. The impact of these phase transitions on the electrode properties and on its performance and durability are still unknown. Thus, the purpose of the PhD is to gain an in-depth understanding of the physical properties for the different PrOx phases in order to investigate their role in the electrode reaction mechanisms. The study will contribute to validate whether PrOx based electrodes are good candidates for a new generation of SOCs and help to identify an optimized electrode using a methodology combining ab-initio calculation with electrochemical modelling.
Simulation of heterogeneities in battery cells using materials with lower environmental impact
The electrification of vehicles to decarbonize our activities faces a dilemma concerning batteries, their environmental impact and the supply of materials needed to manufacture them. The low-environmental-impact materials being considered today to meet these needs (LF(M)P, sodium-ion technology, etc.) have specific electrochemical characteristics that need to be anticipated before they can be used in large-capacity batteries. These two- or multi-phase materials have an electrical potential that is only slightly dependent on the state of charge. This characteristic favors the appearance of a highly heterogeneous state of charge in the cell. The complex mechanism is linked in particular to fast charging, which is very important for vehicles, and which creates significant heating at the heart of the cells. These heterogeneities limit battery performance and shorten their lifespan. In addition, the flat voltage profile and heterogeneities make it extremely difficult to diagnose the cell's state of charge and state of health. Yet this information is crucial for battery management that maximizes battery life.
Our laboratory is developing advanced modeling tools that enable us to simulate these phenomena. Using a highly detailed numerical model of a large cell, applied to realistic cycling conditions, the candidate will highlight the internal state of cells, which is difficult to access experimentally, and show how cycling, thermal management or diagnostic strategies need to be adapted for the more sustainable chemistries envisaged today. To do this, he will use CEA's software platforms and supercomputers, and draw on CEA/LITEN's expertise covering all technological stages, from materials to real-life cell testing.