Multiscale modelling of twinning in tin
Twinning is a displacive deformation mechanism characterized by a continuous deformation of the material. Although widely studied for other industrial materials such as titanium alloys, this inelastic mechanism remains poorly understood and incompletely modeled for complex crystallographic structures. However, due to the reduced number of symmetries in these structures, dislocation slip is insufficient to accommodate deformation in certain loading directions, requiring the activation of twinning. This is the case for tin, which has a tetragonal structure. In particular, twinning contributes significantly to the mechanical response of tin at high strain rates and low temperatures. At intermediate temperatures and strain rates, a competition between dislocation plasticity and twinning plasticity can occur, making it crucial to describe the coupling between these two phenomena. Proposing a better description of this coupling will shed new light on the experimental data available at CEA DAM. The objective of the thesis is to develop a multiscale approach, from molecular dynamics to continuum mechanics, validated by experiments, to converge on a model that describes the behavior of tin over a wide range of temperatures and strain rates.
Characterization of radiolytic mechanisms in tritiated water–zeolite systems under storage conditions
The operation of the tritium facilities at Valduc generates low-activity tritiated liquid effluents, which are stored in an adsorbed form on 4A zeolite for operational reasons. Understanding the mechanisms of self-radiolysis of this confined water is essential for optimizing storage conditions.
Several PhD projects have already investigated these mechanisms by combining experiments and modelling. Early work showed that below 13% hydration, the radiolytic gases H2 and O2 can recombine within the zeolite. Subsequent studies, based on DFT calculations and molecular dynamics, identified the adsorption sites and the mobility of the gases. They revealed a hydration threshold (13–15%) above which gas diffusion becomes very low, consistent with the experimentally observed cessation of recombination. However, these simulations rely on idealized models.
The new proposed PhD aims to shift the project back toward experimental work in order to better reflect real storage conditions. It will begin with a detailed characterization of the zeolite used industrially. Water–zeolite reservoirs will then be irradiated to simulate the effect of tritium, and analyzed by NMR and possibly by Electron Spin Resonance (ESR) to detect reactive species. The experimental results may feed into a macroscopic model (Kinetic Monte Carlo, KMC), also developed previously, to predict the evolution of the system and identify possible optimizations for storage. The work will be carried out mainly at the NIMBE laboratory (CEA-CNRS), with simulation collaboration in Besançon and regular exchanges with CEA Valduc.
Exploration and optimization of RAID architectures and virtualization technologies for high-performance data servers
Given the ever-increasing demands of numerical simulation, supercomputers
must constantly evolve to improve their performance and thus maintain a
high quality of service for users. These demands are reflected on storage
systems, which, to be performant, reliable, and capacitive, must contain
cutting-edge technologies concerning the optimization of data placement
and the scheduling of I/O accesses. The objective of this thesis is to
study these technologies such as GPU-based RAID and I/O virtualization,
to evaluate them, and to establish optimizations that can improve the
performance of HPC storage systems.
Synthetic methodologies towards functionalized azaheterocycles and application to energetic molecules
The objective of the PhD is to develop new synthesis and/or functionalization methods to obtain functionalized heterocyclic molecules. These molecules are based on 5- or 6-member azaheteroaromatic rings (diazines, triazines, triazoles, tetrazoles, etc.). The targeted structures make it possible to envisage high densities and enthalpies of formation, while maintaining low sensitivity (thermal, mechanical, etc.). They find applications in the energy field, notably propulsion, explosives and gas generators (airbags). In addition, these heterocyclic compounds as well as the intermediates are also structurally close to families of biologically active products and/or likely to exhibit fluorescence properties, as already shown in a previous PhD in the laboratory.
IO access scheduling on magnetic tapes using machine learning
Numerical simulations are used to obtain responses to physical phenomena that
cannot be reproduced, either because they are too dangerous or too expensive.
The models used for these simulations are increasingly complex, in terms of
size and precision, and require access to increasingly large computing and
data storage capacities. To this end, and in order to optimize costs, the use
of mass storage technologies such as magnetic tapes is critical. However, to
ensure good overall system performance, the development of algorithms and
mechanisms related to data placement and tape access scheduling is essential.
The objective of the thesis is to study the technology of magnetic tapes, as
well as existing mechanisms such as RAO (Recommended Access Order) or request
retention; and to implement new strategies for the optimization of magnetic
tape performance.
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.