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H/F CDD 36 months PhD Thesis in SIMaP TireLire Project

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Français - Anglais

Date Limite Candidature : mardi 28 juin 2022

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General information

Reference : UMR5266-MATVEL-004
Workplace : ST MARTIN D HERES
Date of publication : Tuesday, April 26, 2022
Scientific Responsible name : Matias VELAZQUEZ
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 1 October 2022
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

Missions
- Implement a theoretical-experimental approach, involving DFT, CALPHAD methods coupled with experimental calorimetry applied to the screening of bulk Li2MoO4 crystals Czochralski pulling experiments and growth load recycling ;
- Determine the Li-Mo-O system phase diagram as a function of oxygen partial pressure, and its interactions with three prominent radio-impurities, including a complex gas phase ;
- Establish via modelling the thermodynamic and physicochemical conditions to completely master the synthesis conditions, from the building unit describing the radioactive impurity at the crystallographic site level to the bulk single crystal scale, and the radioactive background variations in the HSCB detectors ;
- Perform Li2MoO4 bulk crystal growth experiments with growth load recycling ;
- Characterize structural properties and solutal macropartition profiles of the crystals and the remaining growth loads.


Activities
- Critical assessment of thermodynamic data of the Li-Mo-O system with its impurities K, U, Th to implement the database of all relevant parameters necessary to a screened modelling as a function of composition, temperature and oxygen partial pressure. The CALPHAD method will be used. Training to KEMS and experimental calorimetry methods, first thermodynamic measurements ;
- Investigation of the Li-Mo-O system phase diagram with K, U, Th impurities as a function of p(O2) by means of a consistent set of thermodynamic data obtained within the project ;
- Targeted experiments (high-temperature mass spectrometry with Knudsen cells (KEMS), DTA-coupled thermobalance under controlled p(O2)) undertaken at SIMaP ;
- Optimization of the recycling and the crystal growth conditions to meet the crystals specifications (radio-impurities, mass yield, delivery time) ;
- Series of crystal growth experiments aimed at, on the one hand, recovering the remaining growth loads and impurity enriched by pulling zones, on the other hand, « deep » purifying by LMO repeated solidification, in order to achieve the objectives of the technological roadmap issued from the industrialization budget study of these processes ;
- Characterization of structural and chemical properties of crystals and remaining growth loads. Measurements of chemical impurities spatial distribution in Czochralski growth conditions, determination of partition coefficient of the main radio-impurities in the crystal, by both modelling and validation experiments, as a function of composition and p(O2) ;
- Preparation of technical/scientific progress and report meetings ;
- Writing the PhD thesis manuscript and related publications.

Work Context

In the framework of the Auvergne-Rhône-Alpes Region funded project TireLire (Radioactive impurities solution thermodynamics in Li2MoO4 bulk crystals for the rare events searches), the SIMaP (Science et Ingénierie des Matériaux et leurs Procédés) hire a PhD student (36 months). The position, based in Saint Martin d'Hères (Isère, France), will be available from October 2022. SIMaP has expertise in crystal growth and in thermodynamics applied to process optimization which is internationally reknown. The PhD student, the activity of whom will be located in SIMaP, will be responsible for the activities described above, and will be registered at the I-MEP2 Doctoral School of the University Grenoble Alpes. He/she will benefit from the supervision of several researchers and also from the technical support assistance of the laboratory. She/he will be strongly incentivised to present his results in national and international conferences. After completing his PhD, she/he will have the opportunity to join the founders team of the newly created startup company (deeptech industry co-funded by the SATT Grenoble Alpes Linksium), which will sell the bulk crystals.

The applicant must hold a master degree in materials science and engineering, or in fundamental or applied physics, as well as a theoretical chemistry related degree. Good knowledge in solution thermodynamics and physical chemistry. Thermodynamic calculation software skills (FactSage, Thermocalc, Pandat, …) are welcome. Complementary knowledge in crystal growth techniques would make an interesting addition. Keen interest for experimental work combined with modelling and numerical simulation.

Constraints and risks

Regulatory constraints in full force and effect. No risk.

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