Hydrolysis energy distribtution in model glasses using molecular simulation and Machine Learning
The objective of the project is to develop a tool based on molecular simulations combined with Machine Learning to estimate rapidly the distributions of hydrolysis and reformation energies of the chemical bonds on the surface of alumino silicate glasses(SiO2+Al2O3+CaO+Na2O).
The first step will consist in validating the classical force fields used to prepare the hydrated SiO2-Al2O3-Na2O-CaO systems by comparison with ab initio calculations. In particular, metadynamics will be used to compare classical and ab initio elementary hydrolysis mechanisms.
The next step will consist in performing « Potential Mean Force » calculations using the classical force fields to estimate distributions of hydrolysis and reformation energies on large statistics in few glass compositions. Then by using Machine Learning and atomic structural descriptors, we will try to correlate local structural characteristics of the chemical bonds to the hydrolysis and reformation energies. Methods such as Kernel Ridge Regression, Random Forest or Dense Neural Network will be compared.
At the end, a generic tool will be available to rapidly estimate distributions of hydrolysis and reformation energies for a given glass composition.
Integration of a first principles electronic stopping power in molecular dynamics simulations of collision cascades in semiconductors
In a radiative environment, the effects of atomic displacements can lead to the degradation of the performance of electronic and optoelectronic components. In the semiconductors constituting these components, they create defects at the atomic scale, which modify the number of free carriers and therefore alter the performance of the component.
In order to better understand the physical phenomena at the origin of these degradations, the displacement damage are well reproduced by simulation using classical molecular dynamics method. Nevertheless, a finer understanding of the influence of the electronic structure of the material on the number of defects created during the displacement cascade is necessary to have accurate simulations. For this, a model called electron-phonon EPH has been developed. The objective of this post-doctorate will be to feed this model with ab initio calculations and then to configure it in order to perform molecular dynamics simulations for several semiconductors used in current microelectronic technologies. The results obtained will be allow to better understand and improve the EPH model if necessary.
Lean-Rare Earth Magnetic materials
The energy transition will lead to a very strong growth in the demand for rare earths (RE) over the next decade, especially for the elements (Nd, Pr) and (Dy, Tb). These RE, classified as critical materials, are used almost exclusively to produce NdFeB permanent magnets, and constitute 30% of their mass.
Several recent international studies, aiming to identify new alloys with low RE content and comparable performances to the dense magnetic phase Nd2Fe14B, put hard magnetic compounds of RE-Fe12 type as advantageous substitution solutions, allowing to reduce more that 35% of the amount of RE, while keeping the intrinsic magnetic properties close to those of the Nd2Fe14B composition.
The industrial developments of the RE-Fe12 alloys cannot yet be considered due to the important technological and scientific challenge that remain to be lifted in order to be able to produce dense magnets with resistance to demagnetization sufficient for current applications (coercivity Hc > 800 kA/m).
The aim of the post-doctoral work is to develop Nd-Fe12 based alloys with optimized intrinsic magnetic properties and to master the sintering of the powders in order to obtain dense magnets with coercivity beyond 800 kA/m, to fulfil the requirements of the applications in electric mobility. Two technological and scientific challenges are identified:
- understanding of the role of secondary phases on the coercivity. This will open the way to the implementation of techniques called "grain boundary engineering", well known for the NdFeB magnets to have remarkably improved the resistance to demagnetization.
- mastering the sintering step of these powders at low temperature (< 600°C) in order to avoid the decomposotion of the magnetic phase by grain boundary engineering
High efficiency silicon cell irradiations for space
Historically, photovoltaics was developed in conjunction with the growth of space exploration. During the 90's, III-V multi-junction solar cells were progressively replaced silicon, for their superior performance & radiation hardness. Today, the context is favorable to a revival of space Si: increasing PV power needs, missions with moderate durations & constraints (LEO), very low cost & high performance terrestrial Si cells (p-type > 26% AM1.5g). However, for Si cells, conventional irradiation ageing methods & sequences (ECSS) are less appropriate. As the literature mainly comes from 80s - 90s, it is necessary to revisit the topic for the latest generation of passivated contacts Si cells (developed at CEA INES) and the unique double beam irradiation facilities of JANNuS platform - CEA Saclay.
This work is part of the SiNRJs project, at the interface between two CEA departments, dealing with space photovoltaics & materials irradiation. The scientific & technological approach adopted: 1. fabrication of passivated contact Si cells (HeT and/or Poly-Si) 2. Si cells optoelectronic characterizations before irradiation (IV AM1.5/AM0, EQE, etc.) 3. Cells & samples proton irradiations, in situ characterizations (Raman & El) 4. Ex situ characterizations after irradiations (IV AM1.5/AM0, EQE, etc) 5. Results analysis and synthesis. From a scientific point of view, the key issues to be addressed concern the understanding of the mechanisms/dynamics of defect creation/healing under this double electronic and ballistic excitation.
Rhelogical properties of molten crystallized glass
Formulation of nuclear waste conditioning glass results from a compromise between waste loading, glass technological feasibility and its long-term behavior. Up to now borosilicate glasses formulated at CEA and elaborated at La Hague plant by Orano to condition nuclear waste are homogeneous when molten. That means that today glass formulation is determined such as solubility limits of each constituting elements of waste aren’t exceeded in order to avoid phase separation (implying typically Mo, S, P) and/or crystallization (implying typically Fe, Ni, Cr, Zn, Al, Ce, Cs, Ti…) leading to a two-phase molten glass (liquid-liquid or liquid-solid).Today CEA would like to explore the impact of solid particles in suspension in the molten glass and in the final glass canister on respectively the glass technological feasibility and its long-term behaviour.
The proposed study focuses on the molten glass technological feasibility. The presence of solid heterogeneities in the melt is known to lead to a modification of some of its physical properties – notably its rheology, as well as thermal and electrical conductivities, and can generate settling phenomena. Yet these properties are in the heart of vitrification process control and modelling. This study will then investigate the impact of crystals in the molten glass on vitrification process control and modelling.
Etudes et développement d’un système laser dans l’UV pour la démonstration à l’échelle laboratoire de l’épuration isotopique du palladium (naturel).
Le palladium est un métal rare dont la demande mondiale est en forte augmentation. Or, il est présent en tant que produit de fission dans les combustibles nucléaires usés qui sont retraités en France. Il serait donc intéressant de recycler ce métal. Pour cela, il est nécessaire de procéder à une épuration isotopique, afin de supprimer un des isotopes du palladium, le 107, qui est un radionucléide artificiel à vie longue émetteur béta. Dans le cadre d'un nouveau projet sur 4 ans construit en réponse à l'appel d'offre du Plan d'Investissement et d'Avenir de l’État, le Service d’Etude des Procédés d’Enrichissement propose un contrat post-doctoral portant sur le développement d’un système laser dans l’UV pour le procédé de séparation isotopique du palladium par Lasers actuellement en cours de développement. L’objectif principal du projet est la démonstration finale de la faisabilité de séparation de palladium naturel (et non radioactif) pour la phase suivante de développement d’un premier pilote.
Le post-doctorant devra développer des lasers prototypes de procédé à haute cadence en partant du visible (système lasers colorant) jusqu’à l'UV. Le passage dans l’UV se fait par doublage de fréquence avec des objectifs élevés en terme de performance. Il s’agit d’utiliser un cristal doubleur de fréquence de type BBO, LBO, KDP ou autre. Pour ce faire, le post-doctorat participera à la définition de ce cristal, mais aussi au développement de l’environnement du cristal doubleur (comportement, performances attendues et la tenue au flux des différents matériels). Des échanges seront mis en place sur ce sujet spécifique avec des spécialistes reconnus au sein de la Direction de la Recherche Fondamentale du CEA. La programmation (en Python et/ou sous Labview) de ces outils ou asservissements est à développer également. Une attention particulière sera portée sur les publications à réaliser essentiellement dans le cadre du doublage de fréquence, sujet complexe très étudié mondialement.
Simulation of a porous medium subjected to high speed impacts
The control of the dynamic response of complex materials (foam, ceramic, metal, composite) subjected to intense solicitations (energy deposition, hypervelocity impact) is a major issue for many applications developed and carried out French Atomic Energy Commission (CEA). In this context, CEA CESTA is developing mathematical models to depict the behavior of materials subjected to hypervelocity impacts. Thus, in the context of the ANR ASTRID SNIP (Numerical Simulation of Impacts in Porous Media) in collaboration with the IUSTI (Aix-Marseille Université), studies on the theme of modeling porous materials are conducted. They aim to develop innovative models that are more robust and overcome the theoretical deficits of existing methods (thermodynamic consistency, preservation of the entropy principle). In the context of this post-doc, the candidate will first do a literature review to understand the methods and models developed within IUSTI and CEA CESTA to understand their differences. Secondly, he will study the compatibility between the model developed at IUSTI and the numerical resolution methods used in the hydrodynamics computing code of the CEA CESTA. He will propose adaptations and improvements of this model to take into account all the physical phenomena that we want to capture (plasticity, shear stresses, presence of fluid inclusions, damage) and make its integration into the computation code possible. After a development phase, the validation of all this work will be carried out via comparisons with other existing models, as well as the confrontation with experimental results of impacts from the literature and from CEA database.
Design of a crystal growth process
Laser fusion facilities, like LMJ, require the use of large optical components. Some of them are large KDP or DKDP (KDP partially deuterated) plates extracted from single crystals.
Currently, DKDP single crystals are produced a by slow growth method were the growth time exceeds two years.
Here, we proposed to study a rapid growth method to reducing the growth time to a few months.