Intitulé de l'offre : PhD - Thermodynamic stability and phase diagrams of carbonates relevant in the field of building materials (M/F) (H/F)
Référence : UMR5266-ALEPIS-006
Nombre de Postes : 1
Lieu de travail : ST MARTIN D HERES
Date de publication : mardi 6 février 2024
Type de contrat : CDD Doctorant/Contrat doctoral
Durée du contrat : 36 mois
Date de début de la thèse : 1 avril 2024
Quotité de travail : Temps complet
Rémunération : 2 135,00 € gross monthly
Section(s) CN : Interactions, particles, nuclei, from laboratory to cosmos
Description du sujet de thèse
The main objective of this PhD work is to determine the thermodynamic stability and the phase diagrams of carbonates relevant to construction materials. A theoretical approach with DFT and AIMD calculations should make it possible to study the polymorphism of CaCO3 at 0K and as a function of temperature, as well as elucidating the insertion mechanisms of important minor elements such as Mg, Fe, S, Al, Si, Na and K. The goal is to be able to calculate the relevant phase diagrams as a function of composition and temperature. The theoretical work may be supplemented by data from the project partners in Oulu (Finland) and Bilbao (Spain), by experimental work from other sub-projects as well as by additional key experiments with the experimental facilities available in the laboratory (various calorimeters and thermal analysis devices under controlled atmosphere).
Contexte de travail
The CNRS (National Center for Scientific Research) is looking for a highly motivated graduate student (M/F) to enroll in a doctorate hosted at the CNRS SIMaP Laboratory, in France as part of a European network funded by the Marie Skolodowska-Curie Action of the European Commission. We are looking for a candidate (M/F) who is very motivated and passionate about atomistic simulations (DFT, AIMD) and "CalPhad" type thermodynamic modeling for a better understanding of the chemistry of carbonate-based construction materials. The project will have a strong theoretical component, but will also involve an experimental part of validation using different calorimetric techniques (DSC, drop calorimetry) available in the laboratory.
Previous experience in some of the above areas will be highly appreciated. Engineers with a master's degree in materials science, theoretical chemistry or physics are encouraged to apply.
Contraintes et risques
No specific constraints or risks.
MC Network "CONTRABASS" - Starting date April, 1st 2024